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methyl 5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepine-8-carboxylate | 361369-92-8

中文名称
——
中文别名
——
英文名称
methyl 5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepine-8-carboxylate
英文别名
5-oxo-2,3,4,5-tetrahydro-1-benzothiepine-8-carboxylic acid methyl ester;methyl 5-oxo-3,4-dihydro-2H-1-benzothiepine-8-carboxylate
methyl 5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepine-8-carboxylate化学式
CAS
361369-92-8
化学式
C12H12O3S
mdl
——
分子量
236.291
InChiKey
MUTBKZMEFDWTFV-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.1
  • 重原子数:
    16
  • 可旋转键数:
    2
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    68.7
  • 氢给体数:
    0
  • 氢受体数:
    4

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Amide compounds and use thereof
    摘要:
    本发明涉及一种式1的酰胺化合物,其中R1为氢等,R2为氢等,X为SO2等,Y为式(III)等,a为2,其异构体或其药学上可接受的盐。本发明的化合物显示出显著且选择性的Rho激酶抑制作用,不具有有毒性问题,显示出良好的口服吸收和药物动力学(药物的吸收、分布、代谢、排泄等),并且显示出优越的特性(例如稳定性等)作为一种化合物。因此,它可以作为治疗涉及Rho激酶的各种疾病的治疗药物。
    公开号:
    US20030158413A1
  • 作为产物:
    描述:
    5-oxo-2,3,4,5-tetrahydro-1-benzothiepine-8-carboxylic acid盐酸1,4-二恶烷碳酸氢钠乙酸乙酯碳酸氢钠 、 Brine 、 magnesium sulfate 作用下, 以 甲醇 为溶剂, 反应 3.0h, 以to give the objective 5-oxo-2,3,4,5-tetrahydro-1-benzothiepine-8-carboxylic acid methyl ester (3.35 g) as colorless crystals的产率得到methyl 5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepine-8-carboxylate
    参考文献:
    名称:
    Amide compounds and use thereof
    摘要:
    本发明涉及一种式1的酰胺化合物,其中R1是氢等,R2是氢等,X是SO2等,Y是式(III)等,a是2,其异构体或其药学上可接受的盐。本发明的化合物表现出显著且选择性的Rho激酶抑制作用,无毒性问题,表现出良好的口服吸收和药物动力学(药物的吸收、分布、代谢、排泄等),并表现出卓越的化合物特性(例如稳定性等)。因此,它可以用作治疗涉及Rho激酶的各种疾病的治疗药物。
    公开号:
    US20030158413A1
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文献信息

  • [EN] SUBSTITUTED 6,7-DIHYDRO-5H-BENZO[7]ANNULENE COMPOUNDS AND THEIR DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS DE 6,7-DIHYDRO-5H-BENZO[7]ANNULÈNE SUBSTITUÉS, LEURS DÉRIVÉS, PROCÉDÉS PERMETTANT LEUR PRÉPARATION ET UTILISATIONS THÉRAPEUTIQUES ASSOCIÉES
    申请人:SANOFI SA
    公开号:WO2022084298A1
    公开(公告)日:2022-04-28
    The present application relates to compounds of formula (I), or pharmaceutically acceptable salts thereof: wherein R1 and R2 represent hydrogen or deuterium; R3 represents hydrogen, -COOH or -OH; R3' and R3" represent hydrogen, methyl, methoxy, chlorine, fluorine or cyano; R4 and R41 represent hydrogen or fluorine; R5 represents hydrogen, fluorine or (C1-C3)aIkyl; R6 represents phenyl, fused phenyl, bicyclic group comprising 5 to 12 carbon atoms, heteroaryl group comprising 2 to 9 carbon atoms and comprising from 1 to 3 heteroatoms, cycloalkyl group comprising 3 to 7 carbon atoms, (C3-C6)cycloalkyl(C1-C3)alkyl group, 3 to 8 membered-heterocycloalkyl group comprising 1 or 2 heteroatoms, (C1-C6)alkyl, and phenyl(C1-C2)alkyl group; X represents -CH2-, -O- or - S-; Y represents -CH=, -N= or -CR" =, wherein R" represents (C1-C3)alkyl, halogen, cyano, or (C1-C3)fluoroalkyl; R7 represents (C1-C3)aIkyl, halogen atom, cyano, or (C1-C3)fluoroalkyl; R8 represents hydrogen or fluorine; R9 represents hydrogen, (C1-C3)alkyl or a cyclopropyl; n is 0, 1 or 2; and m is 0 or 1. Further disclosed are process for preparing the same, pharmaceutical compositions comprising them as well as said compounds of formula (I) for use as an inhibitor and degrader of estrogen receptors, in particular in the treatment of ovulatory dysfunction, cancer, endometriosis, osteoporosis, benign prostatic hypertrophy or inflammation.
    本申请涉及公式(I)的化合物或其药学上可接受的盐: 其中,R1和R2代表氢或氘;R3代表氢、-COOH或-OH;R3'和R3"代表氢、甲基、甲氧基、氯、氟或氰基;R4和R41代表氢或氟;R5代表氢、氟或(C1-C3)烷基;R6代表苯基、融合苯基、包含5到12个碳原子的双环基团、包含2到9个碳原子和1到3个杂原子的杂环芳基团、包含3到7个碳原子的环烷基团、(C3-C6)环烷基(C1-C3)烷基团、包含1或2个杂原子的3到8元杂环烷基团、(C1-C6)烷基和苯基(C1-C2)烷基团;X代表-CH2-、-O-或-S-;Y代表-CH=、-N=或-CR"=,其中R"代表(C1-C3)烷基、卤素、氰基或(C1-C3)氟代烷基;R7代表(C1-C3)烷基、卤素原子、氰基或(C1-C3)氟代烷基;R8代表氢或氟;R9代表氢、(C1-C3)烷基或环丙基;n为0、1或2;m为0或1。还披露了制备它们的过程、包含它们的制药组合物以及公式(I)化合物作为雌激素受体的抑制剂和降解剂的用途,特别是在排卵功能障碍、癌症、子宫内膜异位症、骨质疏松症、良性前列腺增生或炎症的治疗中。
  • AMIDE COMPOUNDS AND USE THEREOF
    申请人:Mitsubishi Pharma Corporation
    公开号:EP1270570A1
    公开(公告)日:2003-01-02
    The present invention relates to an amide compound of the formula wherein R1 is a hydrogen and the like, R2 is a hydrogen and the like, X is SO2 and the like, Y is the formula (III) and the like and a is 2, an isomer thereof or pharmaceutically acceptable salts thereof. The compound of the present invention shows a remarkable and selective Rho kinase inhibitory action, is free of problematic toxicity, shows fine oral absorption and drug kinetics (absorption, distribution, metabolism, excretion and the like of the drug), and shows superior properties (e.g., stability etc.) as a compound. Accordingly, it can be used as a therapeutic drug for various diseases in which Rho kinase is involved.
    本发明涉及一种如下式的酰胺化合物 其中 R1 为氢等,R2 为氢等,X 为 SO2 等,Y 为式(III)等,a 为 2、其异构体或其药学上可接受的盐。本发明的化合物具有显著和选择性的 Rho 激酶抑制作用,无毒性问题,口服吸收和药物动力学(药物的吸收、分布、代谢、排泄等)良好,并显示出作为化合物的优越性能(如稳定性等)。因此,它可以作为一种治疗药物,用于治疗 Rho 激酶参与的各种疾病。
  • US6933305B2
    申请人:——
    公开号:US6933305B2
    公开(公告)日:2005-08-23
  • [EN] SUBSTITUTED 6,7-DIHYDRO-5H-BENZO[7]ANNULENE COMPOUNDS AND THEIR DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS 6,7-DIHYDRO-5H-BENZO[7]ANNULÈNE SUBSTITUÉS ET LEURS DÉRIVÉS, PROCESSUS PERMETTANT LEUR PRÉPARATION ET UTILISATIONS THÉRAPEUTIQUES ASSOCIÉES
    申请人:[en]SANOFI
    公开号:WO2022084280A1
    公开(公告)日:2022-04-28
    Disclosed herein are compounds of the formula (I), or pharmaceutically acceptable salts thereof wherein R1 and R2 represent a hydrogen atom or a deuterium atom; R3 represents a hydrogen atom, a -COOH group or a -OH group; R3' and R3" represent a hydrogen atom, a methyl group, a methoxy group, a chlorine atom, a fluorine atom, or a cyano group; R4 and R5 represent a hydrogen atom, a halogen atom, a -IMH2 group, a (C1- C3)alkyl group, a (C1-C3)alkoxy group, or a -OH group; or R4 and R5 together form an oxo group or R4 and R5 together form a =NOCH3group or a (C3-C5)cycloalkyl group; R7 represents a hydrogen atom, a methyl group, a -OH group or a fluorine atom; R6 represents a phenyl group, a fused phenyl group, a bicyclic group comprising 5 to 12 carbon atoms, a heteroaryl group comprising 2 to 9 carbon atoms and comprising from 1 to 3 heteroatoms, a cycloalkyl group comprising 3 to 7 carbon atoms, a (C3-C6) cycloalkyl (C1-C3) alkyl group, a 3 to 8 membered-heterocycloalkyl group, a (C1-C6)alkyl group or a phenyl (C1- C2) alkyl group; X represents - CH2-, -O- or -S-; Y represents -CH=, - N= or -CR" =; R8 represents a (C1-C3) alkyl group, a halogen atom, a cyano group, or a (C1-C3) fluoroalkyl group; R9 represents a hydrogen atom or a fluorine atom; RIO and RIO'represent a hydrogen atom or a fluorine atom; Rll represents a hydrogen atom a (C1-C3)alkyl group or a cyclopropyl group; n is 0, 1 or 2, and m is 0 or 1. Further disclosed are process for preparing the same, pharmaceutical compositions comprising them as well as said compounds of formula (I) for use as an inhibitor and degrader of estrogen receptors, in particular in the treatment of ovulatory dysfunction, cancer, endometriosis, osteoporosis, benign prostatic hypertrophy or inflammation.
  • Amide compounds and use thereof
    申请人:——
    公开号:US20030158413A1
    公开(公告)日:2003-08-21
    The present invention relates to an amide compound of the formula 1 wherein R 1 is a hydrogen and the like, R 2 is a hydrogen and the like, X is SO 2 and the like, Y is the formula (III) and the like and a is 2, an isomer thereof or pharmaceutically acceptable salts thereof. The compound of the present invention shows a remarkable and selective Rho kinase inhibitory action, is free of problematic toxicity, shows fine oral absorption and drug kinetics (absorption, distribution, metabolism, excretion and the like of the drug), and shows superior properties (e.g., stability etc.) as a compound. Accordingly, it can be used as a therapeutic drug for various diseases in which Rho kinase is involved.
    本发明涉及一种式1的酰胺化合物,其中R1为氢等,R2为氢等,X为SO2等,Y为式(III)等,a为2,其异构体或其药学上可接受的盐。本发明的化合物显示出显著且选择性的Rho激酶抑制作用,不具有有毒性问题,显示出良好的口服吸收和药物动力学(药物的吸收、分布、代谢、排泄等),并且显示出优越的特性(例如稳定性等)作为一种化合物。因此,它可以作为治疗涉及Rho激酶的各种疾病的治疗药物。
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