5-acetyl-4-methyl-3-(1-pyridino)thiophene-2-thiolate | 1209003-98-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-acetyl-4-methyl-3-(1-pyridino)thiophene-2-thiolate
• CAS: 1209003-98-4
• 化学式: C₁₂H₁₁NOS₂
• 分子量: 249.357
• InChiKey: CSASDNNFXGKVIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  20.95
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-acetyl-4-methyl-3-(1-pyridino)thiophene-2-thiolate 、 丁炔二酸二甲酯 以 氯仿 为溶剂， 反应 10.0h， 以65%的产率得到
  参考文献：
  名称：

  Novel Rearrangements of a 8aH-Pyrido[1,2-d]thieno[2’,3’-b][1,4]thiazepine Derivative

  摘要：

  The reaction of 5-ethoxycarbonyl-3-[1-(4-methylpyridinio)]-4-phenythiopene-2-thiolate with dimethyl acetylenedicarboxylate in refluxing chloroform or tetrahydrofuran afforded the corresponding 10H-pyrrolo[1,2-d]-thieno[2',3'-b][1,4]thiazocines or the 6,8-dithia-2-azatetracyclo[7.3.2.0(2,10)0(3,7)]-tetradeca-Delta(3,7),4,11,13-tetraene derivative. Also, the thermal conversion from the former product to dimethyl (Z)- and (E)-2-[thieno[2',3':2,3][1,4]thiazino-[4,5-a]pyrrol-8-ylidene]succinates was confirmed.

  DOI：

  10.3987/com-11-12398
• 作为产物：
  描述：

  二硫化碳 、 N-氯化乙酮吡啶 、 一氯丙酮 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 12.5h， 以69%的产率得到5-acetyl-4-methyl-3-(1-pyridino)thiophene-2-thiolate
  参考文献：
  名称：

  Preparation of New Nitrogen-Bridged Heterocycles. 68. One-Pot Synthesis of 4-Substituted 5-Acylthieno[3,2-d]thiazole Derivatives

  摘要：

  The reactions of 5-acyl-3-(1-pyridinio)thiophene-2-thiolates with dimethyl acetylenedicarboxylate in xylene at the reflux temperature afforded the corresponding 2-unsubstituted 5-acylthieno[3,2-d]thiazoles in 25-69% yields together with dimethyl phthalate as another fragmentation product. In a few reactions, the unexpected products, dimethyl 2-[2-acylthieno[2',3':2,3]-1,4-thiazino[4,5-a]pyrrol-8-ylidene]succinate derivatives, were also isolated, though their yields were very low.

  DOI：

  10.3987/com-09-11852