tert-butyl (4-(5,7-dimethyl-2-(methylcarbamoyl)benzo[b]thiophen-3-yl)phenethyl)carbamate | 1270930-56-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: tert-butyl (4-(5,7-dimethyl-2-(methylcarbamoyl)benzo[b]thiophen-3-yl)phenethyl)carbamate
• CAS: 1270930-56-7
• 化学式: C₂₅H₃₀N₂O₃S
• 分子量: 438.591
• InChiKey: PMHDJQJCIBXDCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  67.43
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (4-(5,7-dimethyl-2-(methylcarbamoyl)benzo[b]thiophen-3-yl)phenethyl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-(4-(2-aminoethyl)phenyl)-N,5,7-trimethylbenzo[b]thiophene-2-carboxamide
  参考文献：
  名称：

  The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid

  摘要：

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.118
• 作为产物：
  描述：

  3-chloro-5,7-dimethylbenzo[b]thiophene-2-carbonyl chloride 在 甲醇 、 4-二甲氨基吡啶 、 水 、 palladium diacetate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 cesium fluoride 、 sodium hydroxide 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 tert-butyl (4-(5,7-dimethyl-2-(methylcarbamoyl)benzo[b]thiophen-3-yl)phenethyl)carbamate
  参考文献：
  名称：

  The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid

  摘要：

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.118