2-phenylthian-3-one | 76625-84-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烷
• 英文名称: 2-phenylthian-3-one
• 英文别名: 2-Phenyltetrahydrothiopyran-4-on；2-phenyl-tetrahydro-thiopyran-4-one；2-phenyltetrahydro-4H-thiopyran-4-one；4H-Thiopyran-4-one, tetrahydro-, 2-phenyl-；2-phenylthian-4-one
• CAS: 76625-84-8
• 化学式: C₁₁H₁₂OS
• 分子量: 192.282
• InChiKey: SZZXUCKDAISHMJ-UHFFFAOYSA-N

物化性质

• 沸点：
  344.6±42.0 °C(Predicted)
• 密度：
  1.154±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-溴-1H-吲哚-7-羧酸乙酯 、 2-phenylthian-3-one 在 三氟甲磺酸三甲基硅酯 、 三乙基硅烷 作用下， 以 二氯甲烷 为溶剂， 反应 18.17h， 生成 ethyl 5-bromo-3-(2-phenyltetrahydro-2H-thiopyran-4-yl)-1H-indole-7-carboxylate 、 ethyl 5-bromo-3-(2-phenyltetrahydro-2H-thiopyran-4-yl)-1H-indole-7-carboxylate
  参考文献：
  名称：

  WO2008/118724

  摘要：

  公开号：
• 作为产物：
  描述：

  4,4-ethylenedioxythiane 在 盐酸 、 N-氯代丁二酰亚胺 作用下， 以 水 、 溶剂黄146 、 苯 为溶剂， 反应 32.5h， 生成 2-phenylthian-3-one
  参考文献：
  名称：

  WO2008/118724

  摘要：

  公开号：

文献信息

• Addition reactions of some simple thioaldehydes
  作者：Jack E. Baldwin、R.C.Gerald Lopez

  DOI：10.1016/s0040-4020(01)88553-7

  日期：1983.1

  When generated at 100°C, aliphatic and aromatic thioaldehydes without electronic bias are shown to undergo addition reactions to both aliphatic and aromatic 1,3-dienes. The reaction is shown to have application in an intramolecular example.

  当在100°C下生成时，无电子偏压的脂族和芳族硫醛显示出会同时发生脂族和芳族1,3-二烯加成反应。该反应显示出在分子内实例中的应用。
• INDOLE CARBOXAMIDES AS IKK2 INHIBITORS
  申请人：Boehm Jeffrey Charles

  公开号：US20120040958A1

  公开（公告）日：2012-02-16

  The invention is directed to novel indole carboxamide compounds. Specifically, the invention is directed to compounds according to formula (I): wherein R1, R2, R3, R4, and m are as defined herein. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, rhinitis, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型吲哚羧酰胺化合物。具体而言，本发明涉及符合式(I)的化合物：其中R1、R2、R3、R4和m的定义如本文所述。本发明的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性相关的疾病，如类风湿性关节炎、哮喘、鼻炎和COPD（慢性阻塞性肺疾病）。因此，本发明进一步涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制IKK2活性和治疗与之相关的疾病的方法。
• Indole carboxamides as IKK2 inhibitors
  申请人：GlaxoSmithKline LLC

  公开号：US08071584B2

  公开（公告）日：2011-12-06

  The invention is directed to novel indole carboxamide derivatives. Specifically, the invention is directed to compounds according to formula (I): wherein R1, R2, R3, R4, and m are as defined herein. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, rhinitis, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型的吲哚羧酰胺衍生物。具体而言，本发明涉及式（I）所示的化合物：其中R1、R2、R3、R4和m的定义如本文所述。本发明所述的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性相关的疾病，如类风湿性关节炎、哮喘、鼻炎和COPD（慢性阻塞性肺疾病）。因此，本发明进一步涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物抑制IKK2活性和治疗与之相关的疾病的方法。
• The Synthesis of 2-Substituted Thian-4-ones using Organocuprates
  作者：R. J. Batten、J. D. Coyle、R. J. K. Taylor

  DOI：10.1055/s-1980-29267

  日期：——
• BALDWIN, J. E.;LOPEZ, R. C. G., TETRAHEDRON, 1983, 39, N 9, 1487-1498
  作者：BALDWIN, J. E.、LOPEZ, R. C. G.

  DOI：——

  日期：——