ethyl 2-({[(4-methoxyphenyl)amino]carbonothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | 425389-52-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 环七噻吩
• 英文名称: ethyl 2-({[(4-methoxyphenyl)amino]carbonothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• 英文别名: ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• CAS: 425389-52-2
• 化学式: C₂₀H₂₄N₂O₃S₂
• mdl: MFCD02053061
• 分子量: 404.554
• InChiKey: ZTKSVPYTXQOQJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 2-({[(4-methoxyphenyl)amino]carbonothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 2-Mercapto-3-(4-methoxy-phenyl)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
  参考文献：
  名称：

  Structure–activity relationship analysis of a novel necroptosis inhibitor, Necrostatin-5

  摘要：

  Necrostatin-5 (Nec-5) is a novel potent small-molecule inhibitor of necroptosis structurally distinct from previously described Necrostatin-1 (Nec-1), and therefore, represents a new direction for the inhibition of this cellular caspase-independent necrotic cell death mechanism. Here, we describe a series of structural modifications of Nec-5 and the structure-activity relationship (SAR) of Nec-5 series in inhibiting necroptosis.

  DOI：

  10.1016/j.bmcl.2006.11.056
• 作为产物：
  描述：

  2-氨基环庚烷并[B]噻吩-3-羧酸乙酯 、 4-甲氧基苯基 异硫氰酸酯 以 乙醇 为溶剂， 生成 ethyl 2-({[(4-methoxyphenyl)amino]carbonothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
  参考文献：
  名称：

  Structure–activity relationship analysis of a novel necroptosis inhibitor, Necrostatin-5

  摘要：

  Necrostatin-5 (Nec-5) is a novel potent small-molecule inhibitor of necroptosis structurally distinct from previously described Necrostatin-1 (Nec-1), and therefore, represents a new direction for the inhibition of this cellular caspase-independent necrotic cell death mechanism. Here, we describe a series of structural modifications of Nec-5 and the structure-activity relationship (SAR) of Nec-5 series in inhibiting necroptosis.

  DOI：

  10.1016/j.bmcl.2006.11.056

文献信息

• Structure–activity relationship analysis of a novel necroptosis inhibitor, Necrostatin-5
  作者：Ke Wang、Jinfeng Li、Alexei Degterev、Emily Hsu、Junying Yuan、Chengye Yuan

  DOI：10.1016/j.bmcl.2006.11.056

  日期：2007.3

  Necrostatin-5 (Nec-5) is a novel potent small-molecule inhibitor of necroptosis structurally distinct from previously described Necrostatin-1 (Nec-1), and therefore, represents a new direction for the inhibition of this cellular caspase-independent necrotic cell death mechanism. Here, we describe a series of structural modifications of Nec-5 and the structure-activity relationship (SAR) of Nec-5 series in inhibiting necroptosis.