1-[(2Z)-1'-methyl-2-(4-nitrobenzylidene)-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridin]-3'-yl]ethanone | 1259948-22-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 1-[(2Z)-1'-methyl-2-(4-nitrobenzylidene)-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridin]-3'-yl]ethanone
• CAS: 1259948-22-5
• 化学式: C₂₂H₂₀N₂O₃S
• 分子量: 392.478
• InChiKey: FQOWLSOCCFYLIQ-BKUYFWCQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.79
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  63.45
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-[(2Z)-1'-methyl-2-(4-nitrobenzylidene)-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridin]-3'-yl]ethanone 以 乙酸乙酯 为溶剂， 反应 1.0h， 以16%的产率得到1-[(2E)-1'-methyl-2-(4-nitrobenzylidene)-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridin]-3'-yl]ethanone
  参考文献：
  名称：

  Tandem transformations of tetrahydrobenzothieno[2,3-c]pyridines in the presence of activated alkynes

  摘要：

  The reactivity of some new tetrahydrothienopyridines towards activated alkynes was investigated. A novel cascade cleavage-spiroannulation process, leading to the formation of previously unreported derivatives of 1'H-spiro[1-benzothiophene-3,4'-pyridine] was discovered and studied. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.09.098
• 作为产物：
  描述：

  2-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 、 3-丁炔-2-酮 以 乙腈 为溶剂， 反应 92.0h， 以56%的产率得到1-[3-methyl-6-(4-nitrophenyl)-1,2,3,6-tetrahydro[1]benzothieno[3,2-d]azocin-5-yl]ethanone
  参考文献：
  名称：

  Tandem transformations of tetrahydrobenzothieno[2,3-c]pyridines in the presence of activated alkynes

  摘要：

  The reactivity of some new tetrahydrothienopyridines towards activated alkynes was investigated. A novel cascade cleavage-spiroannulation process, leading to the formation of previously unreported derivatives of 1'H-spiro[1-benzothiophene-3,4'-pyridine] was discovered and studied. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.09.098