2-(2,5-dimethyl-3-thienyl)-1-morpholino-1-thioxoethane | 118488-09-8

• 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-(2,5-dimethyl-3-thienyl)-1-morpholino-1-thioxoethane
• 英文别名: 4-[(2,5-dimethyl-[3]thienyl)-thioacetyl]-morpholine；4-[(2,5-Dimethyl-[3]thienyl)-thioacetyl]-morpholin；2-(2,5-dimethyl-thien-3-yl)-1-(4-morpholinyl)-1-ethanethione；2-(2,5-dimethyl-3-thienyl)-1-(4-morpholinyl)-1-ethanethione；2-(2,5-dimethylthiophen-3-yl)-1-morpholin-4-ylethanethione
• CAS: 118488-09-8
• 化学式: C₁₂H₁₇NOS₂
• 分子量: 255.405
• InChiKey: NOZKFTCKOREAKE-UHFFFAOYSA-N

物化性质

• 熔点：
  76-77 °C
• 沸点：
  382.1±52.0 °C(Predicted)
• 密度：
  1.213±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  72.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2,5-dimethyl-3-thienyl)-1-morpholino-1-thioxoethane 在 sodium hydroxide 、 硫酸 作用下， 以 甲醇 为溶剂， 反应 7.0h， 生成 methyl (2,5-dimethylthiophen-3-yl)acetate
  参考文献：
  名称：

  Press, Jeffery B.; McNally, James J., Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1571 - 1581

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二甲基噻吩 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 作用下， 生成 2-(2,5-dimethyl-3-thienyl)-1-morpholino-1-thioxoethane
  参考文献：
  名称：

  Synthesis and properties of dihetaryl-substituted furanones. Synthesis of photochromic dithienylethenes containing a furanone bridging fragment

  摘要：

  The reaction of 2,5-dimethylthiophen-3-ylacetic acid with 2,5-dimethylthiophen-3-ylacetyl chloride gave 3,4-bis(2,5-dimethylthiophen-3-yl)furan-2(5H)-one which was converted into a series of 5-methylidene and 5-arylmethylidene derivatives.

  DOI：

  10.1134/s1070428006120104

文献信息

• Acylaminothiazole derivatives, their preparation and their therapeutic use
  申请人：Despeyroux Pierre

  公开号：US20060052426A1

  公开（公告）日：2006-03-09

  Compound corresponding to the general formula (I): in which, X represents an oxygen or sulphur atom; R 1 represents a C 1-10 alkyl group optionally substituted, a C 3-7 cycloalkyl, thienyl, pyridinyl or pyrimidinyl group; the thienyl groups being optionally substituted; the phenyl group being optionally substituted; R 2 represents a C 1-6 alkyl group optionally substituted, a C 3-7 cycloalkyl, piperidinyl, phenyl or pyridinyl group; the C 3-7 cycloalkyl and piperidinyl groups being optionally substituted; the phenyl and pyridinyl groups being optionally substituted; R 3 represents a hydrogen atom or a C 1-6 alkyl group optionally substituted with a C 3-7 cycloalkyl group; R 4 represents a hydrogen atom or a C 1-6 alkyl group; R 5 and R 5′ represent, independently of each other, a hydrogen or halogen atom, a hydroxyl or C 1-3 alkyl group; or R 5 and R 5′ form together an oxo or oxime group such as: where R 7 represents a hydrogen atom or a C 1-3 alkyl; n represents an integer ranging from 0 to 3; and R 6 represents, independently of each other when n=2 or 3, a hydrogen or halogen atom, a hydroxyl, C 1-3 alkyl, C 1-3 alkoxy, C 1-3 fluoroalkyl or C 1-3 fluoroalkoxy group; in the form of a base, of an addition salt with an acid, of a hydrate or of a solvate. therapeutic application.

  对应于一般公式（I）的化合物：其中，X代表氧原子或硫原子；R1代表一个C1-10烷基基团，可选择性地取代，一个C3-7环烷基，噻吩基，吡啶基或嘧啶基团；噻吩基可选择性取代；苯基可选择性取代；R2代表一个C1-6烷基基团，可选择性地取代，一个C3-7环烷基，哌啶基，苯基或吡啶基团；C3-7环烷基和哌啶基可选择性取代；苯基和吡啶基可选择性取代；R3代表氢原子或一个C1-6烷基基团，可选择性地取代为C3-7环烷基团；R4代表氢原子或一个C1-6烷基基团；R5和R5'分别代表氢原子或卤素原子，羟基或C1-3烷基基团；或者R5和R5'共同形成一个醛基或肟基，如：其中R7代表氢原子或一个C1-3烷基；n表示一个介于0到3之间的整数；R6代表，当n=2或3时，独立地一个氢或卤素原子，一个羟基，C1-3烷基，C1-3烷氧基，C1-3氟烷基或C1-3氟烷氧基团；以碱、与酸形成的加合盐、水合物或溶剂化合物的形式。治疗应用。
• Therapeutic Use of Acylaminothiazole Derivatives
  申请人：DESPEYROUX Pierre

  公开号：US20090253753A1

  公开（公告）日：2009-10-08

  The present invention discloses and claims therapeutic uses of a compound corresponding to the general formula (I): Wherein, X, R 1 , R 2 , R 3 , R 4 , R 5 , R 5′ , R 6 and n are as described herein.

  本发明揭示和声明了一种与一般式(I)相对应的化合物的治疗用途：其中，X、R1、R2、R3、R4、R5、R5'、R6和n如本文所述。
• Therapeutic use of acylaminothiazole derivatives
  申请人：Sanofi-Aventis

  公开号：US07879889B2

  公开（公告）日：2011-02-01

  The present invention discloses and claims therapeutic uses of a compound corresponding to the general formula (I): Wherein, X, R1, R2, R3, R4, R5, R5′, R6 and n are as described herein.

  本发明揭示和声明了一种与普通公式（I）相对应的化合物的治疗用途：其中，X、R1、R2、R3、R4、R5、R5'、R6和n如本文所述。
• Dann; Distler, Chemische Berichte, 1951, vol. 84, p. 423,425
  作者：Dann、Distler

  DOI：——

  日期：——
• The Willgerodt Reaction in the Heterocyclic Series. I. 2,5-Dimethyl-3-thienyl Ketones
  作者：Ellis V. Brown、Joseph A. Blanchette

  DOI：10.1021/ja01164a026

  日期：1950.8