methyl 3-(2-(2-(1H-1,2,3-triazol-4-yl)phenyl)acetamido)thiophene-2-carboxylate | 1262031-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 3-(2-(2-(1H-1,2,3-triazol-4-yl)phenyl)acetamido)thiophene-2-carboxylate
• 英文别名: methyl 3-[[2-[2-(2H-triazol-4-yl)phenyl]acetyl]amino]thiophene-2-carboxylate
• CAS: 1262031-30-0
• 化学式: C₁₆H₁₄N₄O₃S
• 分子量: 342.378
• InChiKey: TZLRZKYNFSRYDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-氨基-2-噻吩甲酸甲酯 、 2-[2-(2H-triazol-4-yl)phenyl]acetic acid 在 吡啶 、 三氯氧磷 作用下， 生成 methyl 3-(2-(2-(1H-1,2,3-triazol-4-yl)phenyl)acetamido)thiophene-2-carboxylate
  参考文献：
  名称：

  Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK

  摘要：

  From high throughput screening, we discovered compound 1, the prototype for a series of disubstituted thiophene inhibitors of JNK which is selective towards closely related MAP kinases p38 and Erk2. Herein we describe the evolution of these compounds to a novel class of thiophene and thiazole JNK inhibitors that retain favorable solubility, permeability, and P-gp properties for development as CNS agents for treatment of neurodegeneration. Compound 61 demonstrated JNK3 IC(50) = 77 nM and retained the excellent broad kinase selectivity observed for the series. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.066