(2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-3-yl)-benzo[1,3]dioxol-5-yl-methanone | 847951-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: (2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-3-yl)-benzo[1,3]dioxol-5-yl-methanone
• CAS: 847951-13-7
• 化学式: C₁₇H₁₈N₂O₃S
• 分子量: 330.408
• InChiKey: KPWGRNIJFUUOHP-UHFFFAOYSA-N

物化性质

• 沸点：
  586.0±50.0 °C(Predicted)
• 密度：
  1.343±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.67
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  64.79
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-3-yl)-benzo[1,3]dioxol-5-yl-methanone 、 alkaline earth salt of/the/ methylsulfuric acid 在 吡啶 作用下， 生成 N-[3-(1,3-benzodioxole-5-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methylpropanamide
  参考文献：
  名称：

  Synthesis and bioactivities of novel 4,5,6,7-Tetrahydrothieno[2,3-c]pyridines as inhibitors of tumor necrosis factor-α (TNF-α) production

  摘要：

  Novel 4,5,6,7-tetraliydrothieno[2,3-c]pyridine derivatives were synthesized and evaluated for their abilities to inhibit lipopolysaccharide (LPS)-stimulated production of TNF-alpha in rat whole blood. Several of these compounds exhibited potent inhibitory activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00228-7
• 作为产物：
  描述：

  ethyl 1-ethyl-4-oxopiperidine-3-carboxylate 在 盐酸 、 sulfur 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-3-yl)-benzo[1,3]dioxol-5-yl-methanone
  参考文献：
  名称：

  Synthesis and bioactivities of novel 4,5,6,7-Tetrahydrothieno[2,3-c]pyridines as inhibitors of tumor necrosis factor-α (TNF-α) production

  摘要：

  Novel 4,5,6,7-tetraliydrothieno[2,3-c]pyridine derivatives were synthesized and evaluated for their abilities to inhibit lipopolysaccharide (LPS)-stimulated production of TNF-alpha in rat whole blood. Several of these compounds exhibited potent inhibitory activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00228-7