6-(benzyloxy)-2,3-dibromobenzo[b]thiophene 1-oxide | 648906-03-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 6-(benzyloxy)-2,3-dibromobenzo[b]thiophene 1-oxide
• 英文别名: 6-Benzyloxy-2,3-dibromo-benzo[b]thiophene 1-oxide；2,3-dibromo-6-phenylmethoxy-1-benzothiophene 1-oxide
• CAS: 648906-03-0
• 化学式: C₁₅H₁₀Br₂O₂S
• 分子量: 414.117
• InChiKey: NARQTNXDLRTQEK-UHFFFAOYSA-N

物化性质

• 沸点：
  560.1±50.0 °C(Predicted)
• 密度：
  1.91±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  45.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-(benzyloxy)-2,3-dibromobenzo[b]thiophene 1-oxide 在 盐酸 、 三氯化钛 、 caesium carbonate 作用下， 以 N-甲基吡咯烷酮 、 甲醇 、 氯仿 、 水 为溶剂， 反应 5.0h， 生成 3-[4-[(2-Bromo-6-phenylmethoxy-1-benzothiophen-3-yl)oxy]phenoxy]-1-(3-fluoropropyl)azetidine
  参考文献：
  名称：

  NOVEL SUBSTITUTED BENZOTHIOPHENE-6-CARBOXYLIC ACID DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF

  摘要：

  Disclosed herein are compounds of the formula (I) or a pharmaceutically acceptable salt thereof (I) Wherein R1 and R2 independently represent a hydrogen atom or a deuterium atom; R3' and R3" independently represent a hydrogen atom, a methyl group, a methoxy group, a chlorine atom, a fluorine atom, or a cyano group; R4 represents a hydrogen atom or a fluorine atom; R5 and R5' independently represent a hydrogen atom or a fluorine atom; Y represents -CH2-, -CH=, -CR8=, -O- or -NH-, wherein R8 represents a fluorine atom or a (C1-C3)alkyl group; represents a single bond or a double bond; X represents -CH=, -N= or -CR"=, wherein R" represents a (C1-C3)alkyl group or a halogen atom, a cyano group, or a (C1-C3)fluoroalkyl group; R7 independently represents a (C1-C3)alkyl group, such as a methyl group, a halogen atom, or a (C1-C3)fluoroalkyl group, and R6 represents an (C6-C10)aryl group or a 5- or 6- membered heteroaryl group.

  公开号：

  WO2024042187A1
• 作为产物：
  描述：

  溴甲苯 在 sodium hydride 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.5h， 生成 6-(benzyloxy)-2,3-dibromobenzo[b]thiophene 1-oxide
  参考文献：
  名称：

  NOVEL SUBSTITUTED BENZOTHIOPHENE-6-CARBOXYLIC ACID DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF

  摘要：

  Disclosed herein are compounds of the formula (I) or a pharmaceutically acceptable salt thereof (I) Wherein R1 and R2 independently represent a hydrogen atom or a deuterium atom; R3' and R3" independently represent a hydrogen atom, a methyl group, a methoxy group, a chlorine atom, a fluorine atom, or a cyano group; R4 represents a hydrogen atom or a fluorine atom; R5 and R5' independently represent a hydrogen atom or a fluorine atom; Y represents -CH2-, -CH=, -CR8=, -O- or -NH-, wherein R8 represents a fluorine atom or a (C1-C3)alkyl group; represents a single bond or a double bond; X represents -CH=, -N= or -CR"=, wherein R" represents a (C1-C3)alkyl group or a halogen atom, a cyano group, or a (C1-C3)fluoroalkyl group; R7 independently represents a (C1-C3)alkyl group, such as a methyl group, a halogen atom, or a (C1-C3)fluoroalkyl group, and R6 represents an (C6-C10)aryl group or a 5- or 6- membered heteroaryl group.

  公开号：

  WO2024042187A1

文献信息

• [EN] SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP<br/>[FR] MODULATEURS SELECTIFS DES RECEPTEURS OESTROGENIQUES CONTENANT UN GROUPE PHENYLSULFONYLE
  申请人：LILLY CO ELI

  公开号：WO2004009086A1

  公开（公告）日：2004-01-29

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及式I的选择性雌激素受体调节剂或其药用酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤。
• Selective estrogen receptor modulators containing a phenylsulfonyl group
  申请人：Dally Dean Robert

  公开号：US20060183736A1

  公开（公告）日：2006-08-17

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及式I的选择性雌激素受体调节剂或其药物酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤/平滑肌瘤。
• SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP
  申请人：Dally Robert Dean

  公开号：US20080214612A1

  公开（公告）日：2008-09-04

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及公式I的选择性雌激素受体调节剂或其药物酸盐，例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤/肌瘤。
• Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety
  作者：Timothy I. Richardson、Scott A. Frank、Minmin Wang、Christian A. Clarke、Scott A. Jones、Bai-Ping Ying、Dan T. Kohlman、Owen B. Wallace、Timothy A. Shepherd、Robert D. Dally、Alan D. Palkowitz、Andrew G. Geiser、Henry U. Bryant、Judith W. Henck、Ilene R. Cohen、Daniel G. Rudmann、Denis J. McCann、David E. Coutant、Samuel W. Oldham、Conrad W. Hummel、Kin C. Fong、Ronald Hinklin、George Lewis、Hongqi Tian、Jeffrey A. Dodge

  DOI：10.1016/j.bmcl.2007.04.044

  日期：2007.7

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.
• US7399867B2
  申请人：——

  公开号：US7399867B2

  公开（公告）日：2008-07-15