3-cyano-2-[5-methyl-4-ylideno-(4-oxo-3-phenylthiazolideno-2-yl)pyrazolo-3-yl]-7-oxocyclohexeno[b]thiophene | 1202459-35-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 3-cyano-2-[5-methyl-4-ylideno-(4-oxo-3-phenylthiazolideno-2-yl)pyrazolo-3-yl]-7-oxocyclohexeno[b]thiophene
• 英文别名: 2-[[4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-5-methylpyrazol-3-yl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
• CAS: 1202459-35-5
• 化学式: C₂₂H₁₇N₅O₂S₂
• 分子量: 447.541
• InChiKey: ZSQZOYCYHWTKLK-UHFFFAOYSA-N

物化性质

• 沸点：
  600.1±65.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  31.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  101.08
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3-cyano-2-[5-methyl-4-ylideno-(4-oxo-3-phenylthiazolideno-2-yl)pyrazolo-3-yl]-7-oxocyclohexeno[b]thiophene 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以60%的产率得到1-(4-hydroxy-3-phenyl-3H-thiazol-2-ylidene)-4-imino-2-methyl-1,4,6,7-tetrahydro-5H-9-thia-3,3a,10-triazacyclopenta[b]fluoren-8-one
  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-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