3-methyl-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase编号: 230982
• 分子式: C14H8F3NO2S2
• 平均质量: 343.3440296
• 单一同位素质量: 342.99485516
• SMILES: c1(c(c2c(s1)nc(cc2C(F)(F)F)c1sccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(cc(n2)c1cccs1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO2S2/c1-6-10-7(14(15,16)17)5-8(9-3-2-4-21-9)18-12(10)22-11(6)13(19)20/h2-5H,1H3,(H,19,20)
• InChIKey: TWXKFVFBNXJAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC传统名: 3-methyl-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• 别名: 3-Methyl-6-thiophen-2-yl-4-trifluoromethyl-thieno[2,3-b]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD03953981
• PubChem SID: 164286892
• PubChem CID: 3822447

理论计算性质

• Acid pKa: 3.1525078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6687407
• LogD (pH = 7.4): 1.5371368
• Log P: 4.9905763
• 摩尔折射率: 76.9031 cm^3
• 极化性: 29.832968 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.022

产品相关信息

• 纯度: 95%