5-{5-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}-2-hydroxybenzoic acid | 328268-48-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-{5-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}-2-hydroxybenzoic acid
• 英文别名: 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid
• CAS: 328268-48-0
• 化学式: C₁₆H₁₀N₂O₆S
• 分子量: 358.331
• InChiKey: QGTSDTDAIMYNJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  161
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-(5-formylfuran-2-yl)-2-hydroxybenzoic acid 、 2-Thiobarbituric acid 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 5-{5-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}-2-hydroxybenzoic acid
  参考文献：
  名称：

  Exploration of novel thiobarbituric acid-, rhodanine- and thiohydantoin-based HIV-1 integrase inhibitors

  摘要：

  A novel compound inhibiting HIV-1 integrase has been identified by means of virtual screening techniques. A small family of structurally related molecules has been synthesized and biologically evaluated with some of the compounds possessing micromolar activity both in enzymatic and cellular assays. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.132

文献信息

• Exploration of novel thiobarbituric acid-, rhodanine- and thiohydantoin-based HIV-1 integrase inhibitors
  作者：Suvi Rajamaki、Anna Innitzer、Chiara Falciani、Cristina Tintori、Frauke Christ、Myriam Witvrouw、Zeger Debyser、Silvio Massa、Maurizio Botta

  DOI：10.1016/j.bmcl.2009.04.132

  日期：2009.7

  A novel compound inhibiting HIV-1 integrase has been identified by means of virtual screening techniques. A small family of structurally related molecules has been synthesized and biologically evaluated with some of the compounds possessing micromolar activity both in enzymatic and cellular assays. (C) 2009 Elsevier Ltd. All rights reserved.