ethyl 2-(7-fluoro-4H-1,4-benzothiazin-3-ylidene)acetate | 1174735-74-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: ethyl 2-(7-fluoro-4H-1,4-benzothiazin-3-ylidene)acetate
• CAS: 1174735-74-0
• 化学式: C₁₂H₁₂FNO₂S
• 分子量: 253.297
• InChiKey: PQHJZAALONEQFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.79
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  38.33
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 ethyl 2-(7-fluoro-4H-1,4-benzothiazin-3-ylidene)acetate 在 4-二甲氨基吡啶 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure–activity relationships of benzothiazine-substituted quinolinediones

  摘要：

  A new series of benzothiazine-substituted quinolinediones were evaluated as inhibitors of HCV polymerase NS5B. SAR studies on this series revealed a methyl sulfonamide group as a high affinity feature. Analogues with this group showed submicromolar potencies in the HCV cell based replicon assay. Pharmacokinetic and toxicology studies were also performed on a selected compound (34) to evaluate in vivo properties of this new class of inhibitors of HCV NS5B polymerase.

  DOI：

  10.1016/j.bmcl.2009.05.004
• 作为产物：
  描述：

  4-氯乙酰乙酸乙酯 、 2-氨基-5-氟苯硫酚 在 溶剂黄146 作用下， 以 乙酸乙酯 为溶剂， 生成 ethyl 2-(7-fluoro-4H-1,4-benzothiazin-3-ylidene)acetate
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure–activity relationships of benzothiazine-substituted quinolinediones

  摘要：

  A new series of benzothiazine-substituted quinolinediones were evaluated as inhibitors of HCV polymerase NS5B. SAR studies on this series revealed a methyl sulfonamide group as a high affinity feature. Analogues with this group showed submicromolar potencies in the HCV cell based replicon assay. Pharmacokinetic and toxicology studies were also performed on a selected compound (34) to evaluate in vivo properties of this new class of inhibitors of HCV NS5B polymerase.

  DOI：

  10.1016/j.bmcl.2009.05.004