4,6-diacetylbenzene-1,3-diyl di(thiophene-2-carboxylate) | 1454843-56-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,6-diacetylbenzene-1,3-diyl di(thiophene-2-carboxylate)
• CAS: 1454843-56-1
• 化学式: C₂₀H₁₄O₆S₂
• 分子量: 414.46
• InChiKey: VQPRHAKGRCHOEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  86.74
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  4,6-diacetylbenzene-1,3-diyl di(thiophene-2-carboxylate) 在 盐酸羟胺 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 反应 5.17h， 生成 4,6-bis[5-(thiophen-2-yl)-1,2-oxazol-3-yl]benzene-1,3-diol
  参考文献：
  名称：

  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols

  摘要：

  This research article reports the synthesis of 4,6-bis(5-aryl/heteroaryl-1,2-oxazol-3-yl)benzene-1,3-diol 4a-4f and 4,6-bis(5-aryl/heteroaryl-1H-pyrazol-3-yl)benzene-1,3-diol 5a-5f from 1,1'-(4,6-dihydroxybenzene-1,3-diyl)bis(3-aryl/heteroarylpropane-1,3-dione) 3a-3f. The compounds were fully characterized using spectroscopic analyses and tested for their antibacterial activity. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.

  DOI：

  10.1007/s00044-013-0755-5
• 作为产物：
  描述：

  2-噻吩甲酸 、 1,1'-(4,6-二羟基苯)二乙酮 在 吡啶 、 三氯氧磷 作用下， 以72%的产率得到4,6-diacetylbenzene-1,3-diyl di(thiophene-2-carboxylate)
  参考文献：
  名称：

  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols

  摘要：

  This research article reports the synthesis of 4,6-bis(5-aryl/heteroaryl-1,2-oxazol-3-yl)benzene-1,3-diol 4a-4f and 4,6-bis(5-aryl/heteroaryl-1H-pyrazol-3-yl)benzene-1,3-diol 5a-5f from 1,1'-(4,6-dihydroxybenzene-1,3-diyl)bis(3-aryl/heteroarylpropane-1,3-dione) 3a-3f. The compounds were fully characterized using spectroscopic analyses and tested for their antibacterial activity. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.

  DOI：

  10.1007/s00044-013-0755-5