methyl 6-[(2,5-dimethylphenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 455471
• 分子式: C22H28N2O4S3
• 平均质量: 480.66372
• 单一同位素质量: 480.12112039
• SMILES: c1(S(=O)(=O)N2CCSCC2)c(c2c(s1)CN(Cc1c(ccc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCSCC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H28N2O4S3/c1-15-4-5-16(2)17(12-15)13-23-7-6-18-19(14-23)30-22(20(18)21(25)28-3)31(26,27)24-8-10-29-11-9-24/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: DQSAJTFMCHBHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,5-dimethylphenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,5-dimethylphenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,5-dimethylbenzyl)-2-(4-thiomorpholinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3044102
• LogD (pH = 7.4): 4.1664276
• Log P: 4.202743
• 摩尔折射率: 127.9918 cm^3
• 极化性: 49.656387 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.17
• LOG S: -3.69
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4