2,3-di-t-butylthiophene 1,1-dioxide | 128788-12-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2,3-di-t-butylthiophene 1,1-dioxide
• 英文别名: 2,3-Di(2,2-dimethylethyl)thiophene-1,1-dioxide；2,3-ditert-butylthiophene 1,1-dioxide
• CAS: 128788-12-5
• 化学式: C₁₂H₂₀O₂S
• 分子量: 228.356
• InChiKey: YRWOBTYAFQNRPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,3-di-t-butyl-4,5-thiophenedicarboxylic acid 在 铜 、 间氯过氧苯甲酸 作用下， 以 喹啉 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 2,3-di-t-butylthiophene 1,1-dioxide
  参考文献：
  名称：

  2,3-二叔丁基噻吩的首次合成及性质。3,4-二叔丁基-1,2-二硫醚与乙炔二甲酸二甲酯的反应

  摘要：

  在回流的邻二氯苯中加热 3,4-二叔丁基-1,2-二硫醚 (5) 和乙炔二甲酸二甲酯 (5 当量)，得到 2,5-二叔丁基-3,4-噻吩二甲酸二甲酯 (6 ) (44%), 2,3-二叔丁基-4,5-噻吩二甲酸二甲酯 (7) (5%), 1,4-二噻英-2,3,5,6-四甲酸四甲酯 (8) ( 4%) 和 2,3,4,5-噻吩四羧酸四甲酯 (9) (43%)。讨论了这些产物的形成机制。用 1-丙硫醇锂处理受阻酯 7 以 59% 的产率得到 2,3-二叔丁基-4,5-噻吩二甲酸 (13)，它可以通过用铜粉处理脱羧得到 2,3 -二叔丁基噻吩 (4)，产率为 88%。在用氯化铝处理后，噻吩 4 重排为 2,4-二叔丁基噻吩 (1)。用 m-CPBA 氧化得到相应的砜 (23)。

  DOI：

  10.1246/bcsj.63.1026

文献信息

• NAKAYAMA, JUZO;CHOI, KEUN SOO;ISHII, AKIHIKO;HOSHINO, MASAMATSU, BULL. CHEM. SOC. JAP., 63,(1990) N, C. 1026-1031
  作者：NAKAYAMA, JUZO、CHOI, KEUN SOO、ISHII, AKIHIKO、HOSHINO, MASAMATSU

  DOI：——

  日期：——
• Method of identifying inhibitors of DHODH
  申请人：Leban Johann

  公开号：US20070027193A1

  公开（公告）日：2007-02-01

  The present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains a non-aromatic ring system as a core structure, a group capable of interacting with structural elements of subsite 2 or 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH. Furthermore, the present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains an aromatic ring system as a core structure, a group capable of interacting with residues His 56 and/or Tyr 356 of subsite 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH.
• Method of Identifying Inhibitors of DHODH
  申请人：Leban Johann

  公开号：US20070224672A1

  公开（公告）日：2007-09-27

  The present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains a non-aromatic ring system as a core structure, a group capable of interacting with structural elements of subsite 2 or 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH. Furthermore, the present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains an aromatic ring system as a core structure, a group capable of interacting with residues His 56 and/or Tyr 356 of subsite 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH.
• STK4 INHIBITORS FOR TREATMENT OF HEMATOLOGIC MALIGNANCIES
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US20180111916A1

  公开（公告）日：2018-04-26

  The application relates to compounds of Formula (I′): which modulate the activity of a kinase (e.g., STK4), a pharmaceutical composition comprising the compound, and a method of treating or preventing a disease or disorder associated with the modulation of a kinase, such as STK4.
• US7247736B2
  申请人：——

  公开号：US7247736B2

  公开（公告）日：2007-07-24