5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide | 1415215-92-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide
• 英文别名: 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide
• CAS: 1415215-92-7
• 化学式: C₁₅H₁₅NOS
• 分子量: 257.356
• InChiKey: XFKCJCGZYAGWRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  71.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide 在 伯吉斯试剂 作用下， 以 二氯甲烷 为溶剂， 以73 %的产率得到5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carbonitrile
  参考文献：
  名称：

  基于结构的设计和优化一类针对蓖麻毒素 P-茎结合口袋的新型小分子抑制剂

  摘要：

   [显示省略]

  DOI：

  10.1016/j.bmc.2024.117614
• 作为产物：
  描述：

  1-Chloro-4,4-dimethyl-3,4-dihydronaphthalene-2-carbaldehyde 在 氨 、 sodium ethanolate 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide
  参考文献：
  名称：

  4H-Thieno[3,2-c]chromene based inhibitors of Notum Pectinacetylesterase

  摘要：

  A group of small molecule thienochromenes inhibitors of Notum Pectinacetylesterase are described. We developed SAR on three series based on carbon, oxygen and sulfur replacement of the 5-position. In each series, highly potent Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.01.038

文献信息

• 4H-THIENO[3,2-C]CHROMENE-BASED INHIBITORS OF NOTUM PECTINACETYLESTERASE AND METHODS OF THEIR USE
  申请人：Lexicon Pharmaceuticals, Inc.

  公开号：EP2714675B1

  公开（公告）日：2019-01-02
• 4H-Thieno[3,2-c]chromene based inhibitors of Notum Pectinacetylesterase
  作者：Qiang Han、Praveen K. Pabba、Joseph Barbosa、Ross Mabon、Jason P. Healy、Michael W. Gardyan、Kristen M. Terranova、Robert Brommage、Andrea Y. Thompson、James M. Schmidt、Alan G.E. Wilson、Xiaolian Xu、James E. Tarver、Kenneth G. Carson

  DOI：10.1016/j.bmcl.2016.01.038

  日期：2016.2

  A group of small molecule thienochromenes inhibitors of Notum Pectinacetylesterase are described. We developed SAR on three series based on carbon, oxygen and sulfur replacement of the 5-position. In each series, highly potent Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.
• Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin
  作者：Michael J. Rudolph、Arkajyoti Dutta、Anastasiia M. Tsymbal、John E. McLaughlin、Yang Chen、Simon A. Davis、Sophia A. Theodorous、Michael Pierce、Benjamin Algava、Xiaoyu Zhang、Zoltan Szekely、Jacques Y. Roberge、Xiao-Ping Li、Nilgun E. Tumer

  DOI：10.1016/j.bmc.2024.117614

  日期：2024.2

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