Methyl 2-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate | 1310547-00-2

• 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: Methyl 2-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
• CAS: 1310547-00-2
• 化学式: C₂₃H₂₅N₅O₄S₂
• 分子量: 499.615
• InChiKey: OGHRYYCQKDUEQB-UHFFFAOYSA-N

物化性质

• 密度：
  1.45±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  34
• 可旋转键数：
  9
• 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：

  Methyl 2-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate 在 aluminum oxide 、 一水合肼 作用下， 反应 0.02h， 生成 N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]sulfanyl-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：

  N'-[2-(2-acetylamino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-acetyl]-hydrazinecarbodithioic acid potassium salt 在 aluminum oxide 、 一水合肼 、 sodium hydroxide 作用下， 生成 Methyl 2-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
  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