Ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | 375830-49-2

• 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: Ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 375830-49-2
• 化学式: C₂₀H₂₄N₂O₃S₂
• 分子量: 404.554
• InChiKey: PKLQCCKYPDXGGO-UHFFFAOYSA-N

物化性质

• 沸点：
  556.5±60.0 °C(Predicted)
• 密度：
  1.294±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 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)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 在 盐酸 、 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成
  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-6-甲基-4,5,6,7-四氢-苯并噻吩-3-甲酸乙酯 、 4-甲氧基苯基 异硫氰酸酯 以 乙醇 为溶剂， 生成 Ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-6-methyl-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