2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiopene-3-carbonitrile | 475478-11-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 环七噻吩
• 英文名称: 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiopene-3-carbonitrile
• 英文别名: 2-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)amino]-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophene-3-carbonitrile
• CAS: 475478-11-6
• 化学式: C₁₈H₂₂N₂OS
• 分子量: 314.451
• InChiKey: KZBDSHKZMUMJTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiopene-3-carbonitrile 在 哌啶 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙醇 为溶剂， 生成 8-amino-5-(4-methoxyphenyl)-2,2-dimethyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile
  参考文献：
  名称：

  摘要：

  The reactions of cyclic enaminoketones with benzylidenemalonitriles were examined and a new procedure was developed for the synthesis of fused heterocyclic systems containing the 1,4-dihydropyridine ring, viz., thienopyrimidoquinolines and furopyrimidoquinolines. The characteristic features of the reactions and the Structures Of the resulting compounds were investigated.

  DOI：

  10.1023/a:1015056117968
• 作为产物：
  描述：

  2-氨基-5,6,7,8-四氢-4H-环庚基[b]噻吩-3-甲腈 、 5,5-二甲基-1,3-环己二酮 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 以88%的产率得到2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiopene-3-carbonitrile
  参考文献：
  名称：

  摘要：

  The reactions of cyclic enaminoketones with benzylidenemalonitriles were examined and a new procedure was developed for the synthesis of fused heterocyclic systems containing the 1,4-dihydropyridine ring, viz., thienopyrimidoquinolines and furopyrimidoquinolines. The characteristic features of the reactions and the Structures Of the resulting compounds were investigated.

  DOI：

  10.1023/a:1015056117968