2-[3-(4-ethoxy-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester | 65233-91-2

• 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: 2-[3-(4-ethoxy-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 65233-91-2
• 化学式: C₂₀H₂₄N₂O₃S₂
• 分子量: 404.554
• InChiKey: VZALNRCKGFOTLQ-UHFFFAOYSA-N

物化性质

• 熔点：
  158-160 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
• 沸点：
  562.9±60.0 °C(Predicted)
• 密度：
  1.309±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  27
• 可旋转键数：
  7
• 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：

  2-[3-(4-ethoxy-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 3-(4-乙氧基苯基)-2-疏基-5,6,7,8-四氢-3h-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮
  参考文献：
  名称：

  Devani,M.B. et al., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1977, vol. 15B, p. 575 - 577

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯 、 4-乙氧基苯基硫氰酸酯 以 乙醇 为溶剂， 生成 2-[3-(4-ethoxy-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
  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

• Devani,M.B. et al., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1977, vol. 15B, p. 575 - 577
  作者：Devani,M.B. et al.

  DOI：——

  日期：——
• DEVANI M. B.; SHISHOO C. J.; PATHAK U. S.; SHARMA B. G.; GOKHALE S. V.; P+, INDIAN J. CHEM. <IJOC-AP>, 1977, B 15, NO 6, 575-577
  作者：DEVANI M. B.、 SHISHOO C. J.、 PATHAK U. S.、 SHARMA B. G.、 GOKHALE S. V.、 P+

  DOI：——

  日期：——
• 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.