methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 635333
• Molecular Formular: C20H25ClN2O4S2
• Molecular Mass: 457.0065
• Monoisotopic Mass: 456.09442697
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN2O4S2/c1-20(2,3)22-29(25,26)19-17(18(24)27-4)15-8-9-23(12-16(15)28-19)11-13-6-5-7-14(21)10-13/h5-7,10,22H,8-9,11-12H2,1-4H3
• InChIKey: ZFCJDDUUCSCYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(tert-butylamino)sulfonyl]-6-(3-chlorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6968784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9753685
• LogD (pH = 7.4): 4.0902085
• Log P: 4.2490697
• Molar Refractivity: 116.263 cm^3
• Polarizability: 45.695763 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.63
• LOG S: -3.88
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5