ethyl 2-(β-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene-3-carboxylate | 1202459-20-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: ethyl 2-(β-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene-3-carboxylate
• 英文别名: ethyl 7-oxo-2-(3-oxobutanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
• CAS: 1202459-20-8
• 化学式: C₁₅H₁₇NO₅S
• 分子量: 323.37
• InChiKey: JQRFEBXXAWVNTO-UHFFFAOYSA-N

物化性质

• 沸点：
  597.6±50.0 °C(predicted)
• 密度：
  1.348±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 2-(β-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene-3-carboxylate 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以60%的产率得到3-acetyl-2,4-dihydroxy-8-oxocyclohexeno[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：

  乙酰乙酸乙酯 、 2-氨基-7-氧代-4,5,6,7-四氢-1-苯并噻吩-3-羧酸乙酯 在 哌啶 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 以62.8%的产率得到ethyl 2-(β-oxobutyramido-N-yl)-7-oxocyclohexeno[b]thiophene-3-carboxylate
  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.