methyl 4,5,7-trifluoro-6-(1H-imidazol-1-yl)benzo[b]thiophene-2-carboxylate

• 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: methyl 4,5,7-trifluoro-6-(1H-imidazol-1-yl)benzo[b]thiophene-2-carboxylate
• 英文别名: Methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate；methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
• 化学式: C₁₃H₇F₃N₂O₂S
• 分子量: 312.272
• InChiKey: BEXIAMNJYHRAFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  72.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  五氟苯甲醛 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 40.0h， 生成 methyl 4,5,7-trifluoro-6-(1H-imidazol-1-yl)benzo[b]thiophene-2-carboxylate
  参考文献：
  名称：

  Design, synthesis and antitrypanosomal activities of 2,6-disubstituted-4,5,7-trifluorobenzothiophenes

  摘要：

  Current treatments for Human African Trypanosomiasis (HAT) are limited in their application, have undesirable dosing regimens and unsatisfactory toxicities highlighting the need for the development of a safer drug pipeline. Our medicinal chemistry programme in developing rapidly accessible and modifiable heterocyclic scaffolds led to the design and synthesis of novel substituted benzothiophenes, with 6-benzimidazol-1-ylbenzothiophene derivatives demonstrating significant antitrypanosomal activities (IC50 < 1 mu M) against Trypanosoma brucei rhodesiense and no toxicity towards mammalian cells. Crown Copyright (C) 2015 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.11.043