3-异硫氰基-4-甲基噻吩-2-羧酸甲酯 | 81321-15-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 3-异硫氰基-4-甲基噻吩-2-羧酸甲酯
• 中文别名: 3-异硫氰酸酯-4-甲基噻酚-2-甲酸甲酯
• 英文名称: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
• CAS: 81321-15-5
• 化学式: C₈H₇NO₂S₂
• 分子量: 213.281
• InChiKey: KPNVCXWHPJMBJP-UHFFFAOYSA-N

物化性质

• 熔点：
  75-77°C

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  99
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  1-(3-氨基丙基)咪唑 、 3-异硫氰基-4-甲基噻吩-2-羧酸甲酯 生成 3-(3-(1H-imidazol-1-yl)propyl)-2,3-dihydro-7-methyl-2-thioxothieno[3,2-d]pyrimidin-4(1H)-one
  参考文献：
  名称：

  Inhibitors of glutaminyl cyclase

  摘要：

  式(I)的化合物、其组合物和用于治疗疾病的用途，或其药学上可接受的盐、溶剂或多晶形式，包括其全部互变异构体和立体异构体，其中：R1表示，R2、R3、R4、R5、R6、X1、X2、X3、X4、Y和Z如本说明书和权利要求书中所定义。

  公开号：

  US09034907B2

文献信息

• NOVEL INHIBITORS OF GLUTAMINYL CYCLASE
  申请人：Buchholz Mirko

  公开号：US20080267911A1

  公开（公告）日：2008-10-30

  Compounds of formula (I), combinations and uses thereof for disease therapy, or a pharmaceutically acceptable salt, solvate or polymorph thereof, including all tautomers and stereoisomers thereof wherein: R 1 represents and R 2 , R 3 , R 4 , R 5 , R 6 , X 1 , X 2 , X 3 , X 4 , Y and Z are as defined throughout the description and the claims.

  式(I)的化合物，其组合物及用途用于疾病治疗，或其药学上可接受的盐、溶剂化合物或多晶形式，包括其所有互变异构体和立体异构体，其中： R1代表，而R2、R3、R4、R5、R6、X1、X2、X3、X4、Y和Z如描述和权利要求中所定义。
• 4-Oxothieno[3,2-d]pyrimidine acetic acid esters
  申请人：Hoffmann-La Roche Inc.

  公开号：US04442289A1

  公开（公告）日：1984-04-10

  Antiallergically-active pyrimidine derivatives of the formula ##STR1## wherein R.sup.1 is hydrogen, chlorine, bromine or C.sub.1-4 -alkyl, and R.sup.2 is hydrogen or methyl, prepared starting from corresponding 4-oxothieno[3,2-d]pyrimidine derivatives, are described.

  本文介绍了公式## STR1##中R.sup.1为氢，氯，溴或C.sub.1-4-烷基，R.sup.2为氢或甲基的抗过敏活性嘧啶衍生物，其制备是从相应的4-氧代噻吩[3,2-d]嘧啶衍生物开始。
• Nitrogen-containing heterocyclic compounds
  申请人：——

  公开号：US20020068734A1

  公开（公告）日：2002-06-06

  The present invention provides nitrogen-containing heterocyclic compounds and pharmaceutically acceptable salts thereof which inhibit phosphorylation of PDGF receptor to hinder abnormal cell growth and cell wandering and thus are useful for the prevention or treatment of cell-proliferative diseases such as arteriosclerosis, vascular reobstruction, cancer and glomerulosclerosis. The compounds are represented by general formula (I): 1 wherein V represents an oxygen atom or a sulfur atom; W represents 1,4-piperazinediyl or 1,4-homopiperazinediyl in which carbons on the ring may be substituted by unsubstituted alkyl groups; X represents a nitrogen atom or C-R 9 ; Y represents a nitrogen atom or C-R 8 ; Z represents a nitrogen atom or C-R 7 (provided that at least one of X, Y and Z represents a nitrogen atom); R 1 represents a hydrogen atom, a substituted or unsubstituted alkyl group, a substituted or unsubstituted alicyclic alkyl group, etc.; R 2 represents a substituted alkyl group, a substituted or unsubstituted alicyclic alkyl group, etc.; R 3 , R 4 , R 5 and R 6 , which may be the same or different, each represents a hydrogen atom, a halogen atom, a substituted or unsubstituted alkyl group, a nitro group, a cyano group, OR 12 , —NR 15 R 16 , etc.; R 7 represents a halogen atom, etc.; R 8 has the same significance as R 7 , and R 9 represents a hydrogen atom or —COR 41 .

  本发明提供了含氮杂环化合物及其药学上可接受的盐，其抑制PDGF受体的磷酸化，以阻碍异常细胞生长和细胞游走，因此可用于预防或治疗细胞增殖性疾病，如动脉硬化、血管再狭窄、癌症和肾小球硬化。所述化合物由通式（I）表示：其中V表示氧原子或硫原子；W表示1,4-哌嗪基或1,4-同源哌嗪基，其中环上的碳可以被未取代的烷基取代；X表示氮原子或C-R9；Y表示氮原子或C-R8；Z表示氮原子或C-R7（前提是X、Y和Z中至少有一个表示氮原子）；R1表示氢原子、取代或未取代的烷基、取代或未取代的脂环烷基等；R2表示取代的烷基、取代或未取代的脂环烷基等；R3、R4、R5和R6，可以相同也可以不同，每个表示氢原子、卤素原子、取代或未取代的烷基、硝基、氰基、OR12、—NR15R16等；R7表示卤素原子等；R8具有与R7相同的意义，且R9表示氢原子或—COR41。
• Inhibitors of glutaminyl cyclase
  申请人：Buchholz Mirko

  公开号：US09034907B2

  公开（公告）日：2015-05-19

  Compounds of formula (I), combinations and uses thereof for disease therapy, or a pharmaceutically acceptable salt, solvate or polymorph thereof, including all tautomers and stereoisomers thereof wherein: R1 represents and R2, R3, R4, R5, R6, X1, X2, X3, X4, Y and Z are as defined throughout the description and the claims.

  式(I)的化合物、其组合物和用于治疗疾病的用途，或其药学上可接受的盐、溶剂或多晶形式，包括其全部互变异构体和立体异构体，其中：R1表示，R2、R3、R4、R5、R6、X1、X2、X3、X4、Y和Z如本说明书和权利要求书中所定义。
• NITROGENOUS HETEROCYCLIC COMPOUNDS
  申请人：KYOWA HAKKO KOGYO KABUSHIKI KAISHA

  公开号：EP0882717A1

  公开（公告）日：1998-12-09

  The present invention provides nitrogen-containing heterocyclic compounds and pharmaceutically acceptable salts thereof which inhibit phosphorylation of PDGF receptor to hinder abnormal cell growth and cell wandering and thus are useful for the prevention or treatment of cell-proliferative diseases such as arteriosclerosis, vascular reobstruction, cancer and glomerulosclerosis. The compounds are represented by general formula (I): wherein V represents an oxygen atom or a sulfur atom; W represents 1,4-piperazinediyl or 1,4-homopiperazinediyl in which carbons on the ring may be substituted by unsubstituted alkyl groups; X represents a nitrogen atom or C-R9; Y represents a nitrogen atom or C-R8; Z represents a nitrogen atom or C-R7 (provided that at least one of X, Y and Z represents a nitrogen atom); R1 represents a hydrogen atom, a substituted or unsubstituted alkyl group, a substituted or unsubstituted alicyclic alkyl group, etc.; R2 represents a substituted alkyl group, a substituted or unsubstituted alicyclic alkyl group, etc.; R3, R4, R5 and R6, which may be the same or different, each represents a hydrogen atom, a halogen atom, a substituted or unsubstituted alkyl group, a nitro group, a cyano group, - OR12, -NR15R16, etc.; R7 represents a halogen atom, etc.; R8 has the same significance as R7, and R9 represents a hydrogen atom or -COR41.

  本发明提供了含氮杂环化合物及其药学上可接受的盐类，它们能抑制 PDGF 受体的磷酸化，从而阻碍细胞的异常生长和游走，因此可用于预防或治疗细胞增殖性疾病，如动脉硬化、血管再阻塞、癌症和肾小球硬化症。这些化合物由通式 (I) 表示： 其中 V 代表氧原子或硫原子； W 代表 1,4-哌嗪二基或 1,4-高哌嗪二基，其中环上的碳可被未取代的烷基取代； X 代表氮原子或 C-R9； Y 代表氮原子或 C-R8 Z 代表氮原子或 C-R7（条件是 X、Y 和 Z 中至少有一个代表氮原子）； R1 代表氢原子、取代或未取代的烷基、取代或未取代的脂环烷基等； R2 代表取代的烷基、取代或未取代的脂环烷基等； R3、R4、R5 和 R6 可以相同或不同，各自代表氢原子、卤素原子、取代或未取代的烷基、硝基、氰基、- OR12、-NR15R16 等； R7 代表卤素原子等； R8 与 R7 意义相同，以及 R9 代表氢原子或-COR41。