methyl 2-(cyclopentylsulfamoyl)-6-(naphthalene-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 357256
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)c1cc3c(cc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)22-20-12-13-27(23(28)18-11-10-16-6-2-3-7-17(16)14-18)15-21(20)33-25(22)34(30,31)26-19-8-4-5-9-19/h2-3,6-7,10-11,14,19,26H,4-5,8-9,12-13,15H2,1H3
• InChIKey: WBBRJHKECUSUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-(naphthalene-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-(naphthalene-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-(2-naphthoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.289169
• LogD (pH = 7.4): 4.127123
• Log P: 4.2918396
• 摩尔折射率: 130.8451 cm^3
• 极化性: 51.94109 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.0
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4