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

• ChemBase ID: 661787
• Molecular Formular: C21H28N2O5S2
• Molecular Mass: 452.58742
• Monoisotopic Mass: 452.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H28N2O5S2/c1-6-22-30(25,26)21-19(20(24)28-5)16-7-8-23(12-18(16)29-21)11-15-9-14(3)17(27-4)10-13(15)2/h9-10,22H,6-8,11-12H2,1-5H3
• InChIKey: GCESVFMIQWCVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.726411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0778167
• LogD (pH = 7.4): 3.6436713
• Log P: 3.691234
• Molar Refractivity: 118.9468 cm^3
• Polarizability: 46.179237 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: 4.08
• LOG S: -3.83
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4