[2-Oxo-4-(pyridin-2-ylsulfanylmethyl)chromen-7-yl] acetate | 1125570-93-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: [2-Oxo-4-(pyridin-2-ylsulfanylmethyl)chromen-7-yl] acetate
• CAS: 1125570-93-5
• 化学式: C₁₇H₁₃NO₄S
• 分子量: 327.361
• InChiKey: BOCMSTGHRNCYRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  90.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [2-Oxo-4-(pyridin-2-ylsulfanylmethyl)chromen-7-yl] acetate 在 甲醇 、 sodium hydroxide 作用下， 生成 7-hydroxy-4-[(2-pyridylthio)methyl]-2H-chromen-2-one
  参考文献：
  名称：

  Coumarins as novel 17β-hydroxysteroid dehydrogenase type 3 inhibitors for potential treatment of prostate cancer

  摘要：

  The synthesis and SAR studies of 3- and 4-substituted 7-hydroxycoumarins as novel 17 beta-HSD3 inhibitors are discussed. The most potent compounds from this series exhibited low nanomolar inhibitory activity with acceptable selectivity versus other 17 beta-HSD isoenzymes and nuclear receptors. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.111
• 作为产物：
  描述：

  Acetic acid 4-chloromethyl-2-oxo-2H-chromen-7-yl ester 、 2-巯基吡啶 以 N,N-二甲基甲酰胺 为溶剂， 生成 [2-Oxo-4-(pyridin-2-ylsulfanylmethyl)chromen-7-yl] acetate
  参考文献：
  名称：

  Coumarins as novel 17β-hydroxysteroid dehydrogenase type 3 inhibitors for potential treatment of prostate cancer

  摘要：

  The synthesis and SAR studies of 3- and 4-substituted 7-hydroxycoumarins as novel 17 beta-HSD3 inhibitors are discussed. The most potent compounds from this series exhibited low nanomolar inhibitory activity with acceptable selectivity versus other 17 beta-HSD isoenzymes and nuclear receptors. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.111