N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-bromophenylthiourea | 144846-20-8

• 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: N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-bromophenylthiourea
• 英文别名: Ethyl 2-[(4-bromophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 144846-20-8
• 化学式: C₁₈H₁₉BrN₂O₂S₂
• 分子量: 439.397
• InChiKey: TYNVZJUORYFQNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-bromophenylthiourea 在 盐酸 、 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成 3-(4-Bromophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[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-异硫氰基-4,5,6,7-四氢-1-苯并噻吩-3-羧酸乙酯 、 4-溴苯胺 以 乙醇 为溶剂， 以86%的产率得到N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-bromophenylthiourea
  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

文献信息

• Aboulwafa; Ismail; Koreish, Il Farmaco, 1992, vol. 47, # 5, p. 631 - 642
  作者：Aboulwafa、Ismail、Koreish

  DOI：——

  日期：——
• 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.