methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 668175
• 分子式: C22H22ClN3O4S2
• 平均质量: 492.01078
• 单一同位素质量: 491.07402588
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H22ClN3O4S2/c1-30-21(27)20-18-8-11-26(13-16-6-9-24-10-7-16)14-19(18)31-22(20)32(28,29)25-12-15-2-4-17(23)5-3-15/h2-7,9-10,25H,8,11-14H2,1H3
• InChIKey: YAJRDRIGYOMXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorobenzyl)amino]sulfonyl}-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7010093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3726027
• LogD (pH = 7.4): 3.5426347
• Log P: 3.7019107
• 摩尔折射率: 124.9131 cm^3
• 极化性: 48.86318 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6