5-{[2-chloro(2H4)phenyl]methyl}-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one

• ChemBase编号: 176061
• 分子式: C14H12ClNOS
• 平均质量: 277.76918
• 单一同位素质量: 277.03281269
• SMILES: c1ccc(c(c1)Cl)CN1C(=O)c2c(CC1)scc2
• Canonical SMILES: Clc1ccccc1CN1CCc2c(C1=O)ccs2
• InChI: InChI=1S/C14H12ClNOS/c15-12-4-2-1-3-10(12)9-16-7-5-13-11(14(16)17)6-8-18-13/h1-4,6,8H,5,7,9H2
• InChIKey: KQQBLQBNIVSMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-chloro(^2H₄)phenyl]methyl}-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one
• IUPAC传统名: 5-{[2-chloro(^2H₄)phenyl]methyl}-6H,7H-thieno[3,2-c]pyridin-4-one
• 别名: 5-[(2-Chlorophenyl-d4)methyl]-6,7-dihydro-thieno[3,2-c]pyridin-4(5H)-one; 4-Oxo Ticlopidine-d4

登记号

• PubChem SID: 164231971
• PubChem CID: 71751389

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5525258
• LogD (pH = 7.4): 3.552526
• Log P: 3.552526
• 摩尔折射率: 74.6571 cm^3
• 极化性: 28.107536 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O864412

A labelled metabolite of Ticlopidine (T438325).

参考文献

• Liu, Z., et al.: Drug Metab. Dispos., 28, 726 (2000)
• Masuda, M., et al.: J. Biol. Chem., 276, 40486 (2000)