methyl 2-(ethylsulfamoyl)-6-[2-(methoxycarbonyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 744815
• Molecular Formular: C20H22N2O7S2
• Molecular Mass: 466.52788
• Monoisotopic Mass: 466.08684305
• SMILES: c1(c(c2c(s1)CN(C(=O)c1c(C(=O)OC)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C20H22N2O7S2/c1-4-21-31(26,27)20-16(19(25)29-3)14-9-10-22(11-15(14)30-20)17(23)12-7-5-6-8-13(12)18(24)28-2/h5-8,21H,4,9-11H2,1-3H3
• InChIKey: KPJMPSAKTJPDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(ethylsulfamoyl)-6-[2-(methoxycarbonyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(ethylsulfamoyl)-6-[2-(methoxycarbonyl)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(ethylamino)sulfonyl]-6-[2-(methoxycarbonyl)benzoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.667895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3053417
• LogD (pH = 7.4): 2.146463
• Log P: 2.307946
• Molar Refractivity: 114.7556 cm^3
• Polarizability: 44.24366 Å^3
• Polar Surface Area: 119.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.76
• LOG S: -4.67
• Polar Surface Area: 119.08 Å^2
• Rotatable Bonds: 4