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

• ChemBase ID: 340377
• Molecular Formular: C21H26N2O5S3
• Molecular Mass: 482.63654
• Monoisotopic Mass: 482.10038494
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O5S3/c1-13-9-14(2)11-15(10-13)22-31(26,27)21-19(20(25)28-3)16-5-7-23(12-17(16)30-21)18(24)6-8-29-4/h9-11,22H,5-8,12H2,1-4H3
• InChIKey: OOPSYLXQUDLYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.694038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6522512
• LogD (pH = 7.4): 2.9541638
• Log P: 3.836431
• Molar Refractivity: 124.2524 cm^3
• Polarizability: 48.34885 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -4.99
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5