| 1145777-11-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• CAS: 1145777-11-2
• 化学式: C₂₀H₁₃N₃O₂S₂
• 分子量: 391.474
• InChiKey: JSJCMQHHDULHIG-UHFFFAOYSA-N

物化性质

• 熔点：
  115 °C(Solvent: 1,4-Dioxane)
• 沸点：
  636.2±55.0 °C(predicted)
• 密度：
  1.51±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.98
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  63.91
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  1-[3-amino-4-(4-methoxyphenyl)-6-(2-thienyl)thieno[2,3-b]pyridin-2-yl]ethanone 在 盐酸 、 溶剂黄146 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 0.5h， 以91%的产率得到
  参考文献：
  名称：

  Synthesis of Heterocycles via 2-Thioxo-1,2-dihydropyridine-3-carbonitrile Derivative

  摘要：

  The present study aimed to investigate the synthetic potentiality and chemical reactivity of 2-thioxo-1,2-dihydropyridine-3-carbonitrile derivative 1. This goal performed via its reaction with each of 1-chloroacetone and iodomethane to afford the corresponding 2-alkylthio derivatives 3 and 9, respectively. Compound 3 underwent intramolecular cyclization to afford the corresponding thieno[2,3-b]pyridine derivative 4 which in turn, reacted with dimethylformamide/dimethylacetal followed by hydrazine hydrate and nitrous acid to afford the corresponding pyridothienopyrimidine and pyridothienopyridazine derivatives 6 and 8, respectively. On the other hand, Compound 9 reacted with hydrazine hydrate to give 3-aminopyrazolo[3,4-b]pyridine derivative 10, which diazotized with nitrous acid to give the corresponding diazonium salt 11. Compound 11 coupled with several active -CH2- containing reagents to synthesize the corresponding pyridopyrazolo-triazines 15, 24, 29, and 31. The formulas of all newly synthesized heterocyclic compounds were elucidated by considering the data of IR, H-1 NMR, Mass spectral data, as well as data from elemental analyses.

  DOI：

  10.1080/10426500801963905