methyl 2-(cyclopropylsulfamoyl)-6-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 542016
• 分子式: C19H20F2N2O4S2
• 平均质量: 442.4999064
• 单一同位素质量: 442.08325557
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O4S2/c1-27-18(24)17-14-6-7-23(9-11-2-3-12(20)8-15(11)21)10-16(14)28-19(17)29(25,26)22-13-4-5-13/h2-3,8,13,22H,4-7,9-10H2,1H3
• InChIKey: AJIJLRCUCFSWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-[(2,4-difluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(2,4-difluorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.702409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2376757
• LogD (pH = 7.4): 3.1886759
• Log P: 3.3420339
• 摩尔折射率: 105.2966 cm^3
• 极化性: 40.74342 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5