2-{[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 245245
• 分子式: C14H7F3N2O3S2
• 平均质量: 372.3421896
• 单一同位素质量: 371.98501875
• SMILES: c1(c(nc(c(c1)C#N)SCC(=O)O)C(F)(F)F)C(=O)c1sccc1
• Canonical SMILES: N#Cc1cc(C(=O)c2cccs2)c(nc1SCC(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H7F3N2O3S2/c15-14(16,17)12-8(11(22)9-2-1-3-23-9)4-7(5-18)13(19-12)24-6-10(20)21/h1-4H,6H2,(H,20,21)
• InChIKey: KJYXJDLBRUWRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• 别名: {[3-cyano-5-(thien-2-ylcarbonyl)-6-(trifluoromethyl)pyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD06655272
• PubChem SID: 164301155
• PubChem CID: 2526643

理论计算性质

• Acid pKa: 2.2867084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5944707
• LogD (pH = 7.4): 0.11863381
• Log P: 3.636927
• 摩尔折射率: 81.9944 cm^3
• 极化性: 30.261957 Å^3
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.517

产品相关信息

• 纯度: 95%