Ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | 746653-39-4

• 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-[(2-methoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 746653-39-4
• 化学式: C₁₉H₂₂N₂O₃S₂
• 分子量: 390.527
• InChiKey: VILVXVHQKLUMRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 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-[(2-methoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Transformations of 3-Ethoxycarbonyl-2-(N-R-thioureido)thiophenes

  摘要：

  DOI：

  10.1023/b:cohc.0000003515.53486.4d
• 作为产物：
  描述：

  2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯 、 异氰酸2-甲氧苯酯 以 乙醇 为溶剂， 生成 Ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-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

• Synthesis and Transformations of 3-Ethoxycarbonyl-2-(N-R-thioureido)thiophenes
  作者：L. Yu. Chumakova、A. M. Demchenko、A. N. Krasovsky、T. V. Dolishnyak、M. O. Lozinskii

  DOI：10.1023/b:cohc.0000003515.53486.4d

  日期：2003.8
• 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.