methyl 2-(benzylsulfamoyl)-6-(thian-4-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 725337
• 分子式: C21H26N2O4S3
• 平均质量: 466.63714
• 单一同位素质量: 466.10547032
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCSCC1)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C1CCSCC1
• InChI: InChI=1S/C21H26N2O4S3/c1-27-20(24)19-17-7-10-23(16-8-11-28-12-9-16)14-18(17)29-21(19)30(25,26)22-13-15-5-3-2-4-6-15/h2-6,16,22H,7-14H2,1H3
• InChIKey: WHYKFJUXVGBXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-(thian-4-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-(thian-4-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.751753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.173703
• LogD (pH = 7.4): 3.2008736
• Log P: 3.1787682
• 摩尔折射率: 122.1057 cm^3
• 极化性: 47.97091 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: 3.66
• LOG S: -4.65
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5