methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 389547
• 分子式: C21H27FN2O4S3
• 平均质量: 486.6434832
• 单一同位素质量: 486.11169857
• SMILES: c1(c(c2c(s1)CN(CC2)C(CSC)C)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CSCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O4S3/c1-14(13-29-3)24-11-9-16-18(12-24)30-21(19(16)20(25)28-2)31(26,27)23-10-8-15-6-4-5-7-17(15)22/h4-7,14,23H,8-13H2,1-3H3
• InChIKey: SDVXDZMBACYORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7298336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.373809
• LogD (pH = 7.4): 4.0484004
• Log P: 4.0848026
• 摩尔折射率: 124.1687 cm^3
• 极化性: 48.408234 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7