(3,5-dichloro-4-hydroxy-phenyl)-(2-ethyl-benzo[b]thiophen-3-yl)-methanone | 39620-70-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (3,5-dichloro-4-hydroxy-phenyl)-(2-ethyl-benzo[b]thiophen-3-yl)-methanone
• 英文别名: (3,5-Dichloro-4-hydroxyphenyl)-(2-ethyl-1-benzothiophen-3-yl)methanone
• CAS: 39620-70-7
• 化学式: C₁₇H₁₂Cl₂O₂S
• 分子量: 351.253
• InChiKey: RPMMPCOYPKRVPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  65.5
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• Developing potent urate transporter inhibitors: compounds designed for their uricosuric action
  申请人：Wempe Michael F.

  公开号：US10005750B2

  公开（公告）日：2018-06-26

  A compound represented by the general Formula I: a pharmaceutically acceptable salt or ester thereof, a solvate thereof, a chelate thereof, a non-covalent complex thereof, a pro-drug thereof, a deuterated radio-labeled analog thereof, and mixtures of any of the foregoing, wherein: A-K are individually selected from carbon or nitrogen; X═—O, —NR1, or —S; R1-11 are individually selected from the group consisting of —H, C1-C6 alkyl, C6-C14 aryl, substituted C6-C14 aryl, C1-C14-alkoxy, halogen, hydroxyl, carboxy, cyano, C1-C6-alkanoyloxy, C1-C6-alkylthio, C1-C6-alkylsulfonyl, trifluoromethyl, hydroxy, C2-C6-alkoxycarbonyl, C2-C6-alkanoylamino, —O—R12, S—R12, —SO2—R12, —NHSO2R12 and —NHCO2R12, wherein R12 is phenyl, naphthyl, or phenyl or naphthly substituted with one to three groups selected from C1-C6-alkyl, C6-C10 aryl, C1-C6-alkoxy and halogen, and C4-C20 hydroxyheteroaryl wherein the heteroatoms are selected from the group consisting of sulfur, nitrogen, and oxygen.

  通式 I 所代表的化合物： 其药学上可接受的盐或酯、其溶液、其螯合物、其非共价络合物、其原药、其氚化放射性标记类似物，以及上述任何物质的混合物，其中：A-K分别选自碳或氮； X═-O、-NR1 或 -S；R1-11各自选自由-H、C1-C6-烷基、C6-C14-芳基、取代的C6-C14-芳基、C1-C14-烷氧基、卤素、羟基、羧基、氰基、C1-C6-烷酰氧基、C1-C6-烷硫基、C1-C6-烷磺酰基、三氟甲基、羟基、C2-C6-烷氧羰基、C2-C6-烷酰氨基、-O-R12、S-R12、-SO2-R12、-NHSO2R12 和 -NHCO2R12，其中 R12 是苯基、萘基或被一至三个选自 C1-C6-烷基、C6-C10 芳基、C1-C6-烷氧基和卤素的基团取代的苯基或萘基，以及 C4-C20 羟基杂芳基，其中杂原子选自由硫、氮和氧组成的组。