methyl 5-chloro-2-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

• ChemBase编号: 95751
• 分子式: C11H7ClF3NO2S
• 平均质量: 309.6919896
• 单一同位素质量: 308.98381181
• SMILES: s1c(c(c2c1c(cc(n2)Cl)C(F)(F)F)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)sc2c1nc(Cl)cc2C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO2S/c1-4-7(10(17)18-2)8-9(19-4)5(11(13,14)15)3-6(12)16-8/h3H,1-2H3
• InChIKey: VVULSNJQSLJHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-2-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-chloro-2-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• 别名: methyl 5-chloro-2-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

登记号

• MDL号: MFCD01312361
• PubChem SID: 162082400
• PubChem CID: 2780335

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3688564
• LogD (pH = 7.4): 4.3688564
• Log P: 4.3688564
• 摩尔折射率: 65.7906 cm^3
• 极化性: 25.070953 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true