{4-benzoylamino-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester | 1310546-99-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: {4-benzoylamino-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
• 英文别名: Methyl 2-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
• CAS: 1310546-99-6
• 化学式: C₂₃H₂₄ClN₅O₄S₂
• 分子量: 534.06
• InChiKey: YDXAAUWLVMXRJN-UHFFFAOYSA-N

物化性质

• 熔点：
  253-255 °C
• 密度：
  1.50±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  169
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  {4-benzoylamino-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester 在 aluminum oxide 、 一水合肼 作用下， 反应 0.02h， 生成 N-{3-(benzylidene-hydrazinocarbonylmethylsulfanyl)-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide
  参考文献：
  名称：

  Studying synergism of methyl linked cyclohexyl thiophenes with triazole: Synthesis and their cdk5/p25 inhibition activity

  摘要：

  A novel clubbed triazolyl thiophene series of cdk5/p25 inhibitors, potentially useful for the treatment of Alzheimer's disease, is disclosed. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain cdk5/p25 and thus have potential as possible treatments for Alzheimer's disease. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.02.059
• 作为产物：
  描述：

  potassium;N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate 在 aluminum oxide 、 一水合肼 、 sodium hydroxide 作用下， 生成 {4-benzoylamino-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
  参考文献：
  名称：

  Studying synergism of methyl linked cyclohexyl thiophenes with triazole: Synthesis and their cdk5/p25 inhibition activity

  摘要：

  A novel clubbed triazolyl thiophene series of cdk5/p25 inhibitors, potentially useful for the treatment of Alzheimer's disease, is disclosed. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain cdk5/p25 and thus have potential as possible treatments for Alzheimer's disease. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.02.059