2-{[2-dicyanomethyl-5-(2,2-dicyano-1-methylvinyl)-4-methylthiophene-3-carbonyl]amino}-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile | 872133-28-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-{[2-dicyanomethyl-5-(2,2-dicyano-1-methylvinyl)-4-methylthiophene-3-carbonyl]amino}-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
• CAS: 872133-28-3
• 化学式: C₂₅H₁₈N₆O₂S₂
• 分子量: 498.589
• InChiKey: DPZFVCQDLUDPEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.35
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  165.12
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-{[2-dicyanomethyl-5-(2,2-dicyano-1-methylvinyl)-4-methylthiophene-3-carbonyl]amino}-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以60%的产率得到2-(3,8-diamino-4,7-dicyano-6-methyl-1-oxo-1H-benzo[4,5]thieno[3,2-c]pyridin-2-yl)-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
  参考文献：
  名称：

  Studies on 2-Aminothiophenes: Synthesis, Transformations, and Biological Evaluation of Functionally-Substituted Thiophenes and Their Fused Derivatives

  摘要：

  Heterocyclic enamines 1 reacted with ethyl acetoacetate to afford the corresponding amide derivatives 2. Treatment of 2 with carbon disulphide yielded the dipotassium salts 3 which reacted in-situ with a variety of alpha-haloketones to give the respective substititted thiophenes 5, 8, and 13. Die reactivity of the latter products towards various chemical reagents was studied to yield their fused thiophene derivatives 7, 10, 12, and 14, respectively. Some representative compounds were tested for antimicrobial activity.

  DOI：

  10.1080/104265090517406
• 作为产物：
  描述：

  2-(acetoacetamido)-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile 在 氢氧化钾 、 三乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成 2-{[2-dicyanomethyl-5-(2,2-dicyano-1-methylvinyl)-4-methylthiophene-3-carbonyl]amino}-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
  参考文献：
  名称：

  Studies on 2-Aminothiophenes: Synthesis, Transformations, and Biological Evaluation of Functionally-Substituted Thiophenes and Their Fused Derivatives

  摘要：

  Heterocyclic enamines 1 reacted with ethyl acetoacetate to afford the corresponding amide derivatives 2. Treatment of 2 with carbon disulphide yielded the dipotassium salts 3 which reacted in-situ with a variety of alpha-haloketones to give the respective substititted thiophenes 5, 8, and 13. Die reactivity of the latter products towards various chemical reagents was studied to yield their fused thiophene derivatives 7, 10, 12, and 14, respectively. Some representative compounds were tested for antimicrobial activity.

  DOI：

  10.1080/104265090517406