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

• ChemBase编号: 376834
• 分子式: C20H20N4O5S3
• 平均质量: 492.5916
• 单一同位素质量: 492.05958276
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nsnc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)C)C(=O)c1nsnc1
• InChI: InChI=1S/C20H20N4O5S3/c1-12-3-5-13(6-4-12)9-22-32(27,28)20-17(19(26)29-2)14-7-8-24(11-16(14)30-20)18(25)15-10-21-31-23-15/h3-6,10,22H,7-9,11H2,1-2H3
• InChIKey: JNUAGBNKHJMXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-methylphenyl)methyl]sulfamoyl}-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-methylphenyl)methyl]sulfamoyl}-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-methylbenzyl)amino]sulfonyl}-6-(1,2,5-thiadiazol-3-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): 2.9511614
• LogD (pH = 7.4): 2.7879007
• Log P: 2.9538574
• 摩尔折射率: 122.0397 cm^3
• 极化性: 46.310196 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: 3.5
• LOG S: -5.06
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5