4-chloro-2,3-dimethyl-11-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one | 1201634-19-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 4-chloro-2,3-dimethyl-11-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one
• 英文别名: 4-Chloro-2,3-dimethyl-11h-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one；16-chloro-13,14-dimethyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13,16-heptaen-9-one
• CAS: 1201634-19-6
• 化学式: C₁₆H₁₁ClN₂OS
• 分子量: 314.795
• InChiKey: YTJVDKOWOSTNAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-chloro-2,3-dimethyl-11-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one 在 硫脲 作用下， 以 乙醇 为溶剂， 反应 3.5h， 以95.5%的产率得到2,3-dimethyl-4-thioxo-5,11-dihydro-4H-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one
  参考文献：
  名称：

  Condensed isoquinolines. 34.* Transformations of 4H-thieno-[3',2':5,6]- and 4H-thieno[2',3':5,6]pyrimido-[1,2-b]isoquinolines

  摘要：

  Syntheses are given for previously unreported 4-chloro derivatives of 4H-thieno[3',2':5,6]- and 4H-thieno[2',3':5,6]pyrimido[1,2-b]isoquinolines and the reactions of these compounds with N- and S-nucleophiles were studied. The spectral characteristics and biological activity of the positional isomers were compared. The electron spectra most clearly reflect the differences related to the position of the sulfur atom in these quasiaromatic systems.

  DOI：

  10.1007/s10593-009-0288-5
• 作为产物：
  描述：

  2,3-dimethyl-4H-thieno[3',2':5,6]pyrimido[1,2-b]isoquinoline-4,11(5H)-dione 在 吡啶 、 三氯氧磷 作用下， 反应 1.5h， 以98.4%的产率得到4-chloro-2,3-dimethyl-11-thieno[3',2':5,6]pyrimido[1,2-b]isoquinolin-11-one
  参考文献：
  名称：

  Condensed isoquinolines. 34.* Transformations of 4H-thieno-[3',2':5,6]- and 4H-thieno[2',3':5,6]pyrimido-[1,2-b]isoquinolines

  摘要：

  Syntheses are given for previously unreported 4-chloro derivatives of 4H-thieno[3',2':5,6]- and 4H-thieno[2',3':5,6]pyrimido[1,2-b]isoquinolines and the reactions of these compounds with N- and S-nucleophiles were studied. The spectral characteristics and biological activity of the positional isomers were compared. The electron spectra most clearly reflect the differences related to the position of the sulfur atom in these quasiaromatic systems.

  DOI：

  10.1007/s10593-009-0288-5