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

• ChemBase ID: 793574
• Molecular Formular: C21H28N2O5S2
• Molecular Mass: 452.58742
• Monoisotopic Mass: 452.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H28N2O5S2/c1-6-22-30(25,26)21-19(20(24)28-5)16-9-10-23(12-18(16)29-21)11-15-7-8-17(27-4)14(3)13(15)2/h7-8,22H,6,9-12H2,1-5H3
• InChIKey: UFRKQMGLSMMBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7264967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0756001
• LogD (pH = 7.4): 3.6435215
• Log P: 3.6908917
• Molar Refractivity: 118.9468 cm^3
• Polarizability: 46.179466 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.03
• LOG S: -3.55
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4