Ethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | 891162-67-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: Ethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 891162-67-7
• 化学式: C₁₉H₂₀N₂O₄S₂
• 分子量: 404.511
• InChiKey: PVIBRKXWDOTHNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  129
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Ethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 3-benzo[1,3]dioxol-5-yl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-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-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯 、 1,3-苯并二唑-5-基异硫氰酸酯 以 乙醇 为溶剂， 生成 Ethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-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.