methyl 2-(benzylsulfamoyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 793234
• 分子式: C19H18N4O5S3
• 平均质量: 478.56502
• 单一同位素质量: 478.0439327
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)c1csnn1
• InChI: InChI=1S/C19H18N4O5S3/c1-28-18(25)16-13-7-8-23(17(24)14-11-29-22-21-14)10-15(13)30-19(16)31(26,27)20-9-12-5-3-2-4-6-12/h2-6,11,20H,7-10H2,1H3
• InChIKey: OQEMLUTUTHPKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6440258
• LogD (pH = 7.4): 2.4807653
• Log P: 2.646722
• 摩尔折射率: 116.5203 cm^3
• 极化性: 44.549084 Å^3
• 极化表面积: 118.56 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: 8
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.56
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5