methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 634147
• Molecular Formular: C24H32N2O5S2
• Molecular Mass: 492.65128
• Monoisotopic Mass: 492.17526413
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1cc(c(cc1)OC)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)C)OC)CC(=C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-7-26(13-16(2)3)33(28,29)24-22(23(27)31-6)19-10-11-25(15-21(19)32-24)14-18-8-9-20(30-5)17(4)12-18/h8-9,12H,2,7,10-11,13-15H2,1,3-6H3
• InChIKey: UDURFQFPEIMQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(4-methoxy-3-methylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9688969
• LogD (pH = 7.4): 4.4889097
• Log P: 4.5019107
• Molar Refractivity: 132.247 cm^3
• Polarizability: 51.511993 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.66
• LOG S: -3.36
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6