methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 832811
• 分子式: C22H26N2O5S3
• 平均质量: 494.64724
• 单一同位素质量: 494.10038494
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H26N2O5S3/c1-29-21(26)20-17-8-10-24(19(25)9-11-30-2)13-18(17)31-22(20)32(27,28)23-16-7-6-14-4-3-5-15(14)12-16/h6-7,12,23H,3-5,8-11,13H2,1-2H3
• InChIKey: MLTVJHWMNQQQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7290177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6441164
• LogD (pH = 7.4): 2.9396324
• Log P: 3.8172739
• 摩尔折射率: 127.0512 cm^3
• 极化性: 49.462376 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.29
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5