3-cyano-2-(α-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene | 1202459-19-5

• 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-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene
• 英文别名: 3-cyano-2-(β-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene；N-(3-cyano-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl)-3-oxobutanamide
• CAS: 1202459-19-5
• 化学式: C₁₃H₁₂N₂O₃S
• 分子量: 276.316
• InChiKey: QGFOUUALFOABJL-UHFFFAOYSA-N

物化性质

• 沸点：
  583.3±50.0 °C(predicted)
• 密度：
  1.37±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-cyano-2-(α-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以66.6%的产率得到3-acetyl-4-amino-2-hydroxy-8-cyclohexeno[b]thieno[5,4:2,3]pyridine
  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：

  2-氨基-4,5,6,7-四氢-7-氧代苯并[b]噻吩-3-甲腈 、 乙酰乙酸乙酯 在 哌啶 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 以60.5%的产率得到3-cyano-2-(α-oxobutyramido-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

文献信息

• The Reaction of Cyclohexan-1,3-dione with Cyanomethylenes: Synthesis of Thiophenes and Their Fused Derivatives with Antifungal Activities
  作者：Rafat M. Mohareb、Sherif M. Sherif、Hosam El-Dean Moustafa

  DOI：10.1080/10426500802421127

  日期：2009.8.6

  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.