methyl 2-(cyclopropylsulfamoyl)-6-(3,5-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 653584
• Molecular Formular: C21H24N2O5S2
• Molecular Mass: 448.55566
• Monoisotopic Mass: 448.11266388
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N2O5S2/c1-12-8-13(2)10-14(9-12)19(24)23-7-6-16-17(11-23)29-21(18(16)20(25)28-3)30(26,27)22-15-4-5-15/h8-10,15,22H,4-7,11H2,1-3H3
• InChIKey: ZUAXFQOOTRIDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopropylsulfamoyl)-6-(3,5-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopropylsulfamoyl)-6-(3,5-dimethylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopropylamino)sulfonyl]-6-(3,5-dimethylbenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6569157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4373977
• LogD (pH = 7.4): 3.2753496
• Log P: 3.4400682
• Molar Refractivity: 115.2753 cm^3
• Polarizability: 44.3662 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -5.31
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4