(E)-4-(4-chlorophenyl)-N-[(1S)-1-(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-but-2-enamide

• 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: (E)-4-(4-chlorophenyl)-N-[(1S)-1-(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-but-2-enamide
• 英文别名: (E)-4-(4-chlorophenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxobut-2-enamide
• 化学式: C₁₉H₁₅ClN₂O₄S
• 分子量: 402.858
• InChiKey: KAVMVYOXTABMCL-AEZGRPFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  反-3-(4-氯苯甲酰)丙烯酸 、 2-((S)-1-Amino-ethyl)-5-methyl-thieno[2,3-d][1,3]oxazin-4-one; compound with trifluoro-acetic acid 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 (E)-4-(4-chlorophenyl)-N-[(1S)-1-(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-but-2-enamide
  参考文献：
  名称：

  Inhibition of human cytomegalovirus protease by enedione derivatives of thieno[2,3-d]oxazinones through a novel dual acylation/alkylation mechanism

  摘要：

  Enedione derivatives of thieno[2,3-d]oxazinones are nanomolar inhibitors of CMV protease which act through a novel dual acylation of the catalytic serine and alkylation of the protease cysteine 161 via a Michael addition to the enedione moiety of the inhibitor. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00005-0

文献信息

• Inhibition of human cytomegalovirus protease by enedione derivatives of thieno[2,3-d]oxazinones through a novel dual acylation/alkylation mechanism
  作者：Ivan L. Pinto、Richard L. Jarvest、Brian Clarke、Christine E. Dabrowski、Ashley Fenwick、Michele M Gorczyca、L.John Jennings、Patrick Lavery、Edmund J Sternberg、David G. Tew、Andrew West

  DOI：10.1016/s0960-894x(99)00005-0

  日期：1999.2

  Enedione derivatives of thieno[2,3-d]oxazinones are nanomolar inhibitors of CMV protease which act through a novel dual acylation of the catalytic serine and alkylation of the protease cysteine 161 via a Michael addition to the enedione moiety of the inhibitor. (C) 1999 Elsevier Science Ltd. All rights reserved.