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

• ChemBase编号: 418080
• 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)c1nnsc1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)c1csnn1
• InChI: InChI=1S/C20H20N4O5S3/c1-29-19(26)17-14-8-10-24(18(25)15-12-30-23-22-15)11-16(14)31-20(17)32(27,28)21-9-7-13-5-3-2-4-6-13/h2-6,12,21H,7-11H2,1H3
• InChIKey: WPAZBJUVXOBUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-phenylethyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2-phenylethyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2-phenylethyl)amino]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: 7.6660123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9327676
• LogD (pH = 7.4): 2.7733488
• Log P: 2.9353833
• 摩尔折射率: 121.2753 cm^3
• 极化性: 46.37326 Å^3
• 极化表面积: 118.56 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: 8
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.04
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6