3-cyano-2-[α-oxo-β-(3-phenyl-4-oxothiazolideno-2-ylideno)butyramido-N-yl]-7-oxocyclohexeno[b]thiophene | 1202459-31-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-cyano-2-[α-oxo-β-(3-phenyl-4-oxothiazolideno-2-ylideno)butyramido-N-yl]-7-oxocyclohexeno[b]thiophene
• 英文别名: N-(3-cyano-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl)-2-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-oxobutanamide
• CAS: 1202459-31-1
• 化学式: C₂₂H₁₇N₃O₄S₂
• 分子量: 451.527
• InChiKey: FPJVOYTXSXOSTO-UHFFFAOYSA-N

物化性质

• 沸点：
  710.9±60.0 °C(predicted)
• 密度：
  1.54±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.49
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  110.5
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-cyano-2-[α-oxo-β-(3-phenyl-4-oxothiazolideno-2-ylideno)butyramido-N-yl]-7-oxocyclohexeno[b]thiophene 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以76%的产率得到3-cyano-2-[5-methyl-4-ylideno-(4-oxo-3-phenylthiazolideno-2-yl)pyrazolo-3-yl]-7-oxocyclohexeno[b]thiophene
  参考文献：
  名称：

  The Reaction of Cyclohexan-1,3-dione with Cyanomethylenes: Synthesis of Thiophenes and Their Fused Derivatives with Antifungal Activities

  摘要：

  2-Amino-7-oxotetrahydrobenzo[b]thiophenes 3a,b were prepared according to the Gewald procedure. Their reactivity toward a variety of chemical reagents was studied to give annulated heterocycles with potential bio-responses.

  DOI：

  10.1080/10426500802421127
• 作为产物：
  描述：

  3-cyano-2-(α-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene 、 硫代异氰酸苯酯 、 氯乙酸乙酯 在 potassium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以64%的产率得到3-cyano-2-[α-oxo-β-(3-phenyl-4-oxothiazolideno-2-ylideno)butyramido-N-yl]-7-oxocyclohexeno[b]thiophene
  参考文献：
  名称：

  The Reaction of Cyclohexan-1,3-dione with Cyanomethylenes: Synthesis of Thiophenes and Their Fused Derivatives with Antifungal Activities

  摘要：

  2-Amino-7-oxotetrahydrobenzo[b]thiophenes 3a,b were prepared according to the Gewald procedure. Their reactivity toward a variety of chemical reagents was studied to give annulated heterocycles with potential bio-responses.

  DOI：

  10.1080/10426500802421127