methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 533931
• Molecular Formular: C24H31N3O4S2
• Molecular Mass: 489.65064
• Monoisotopic Mass: 489.17559849
• SMILES: c1(S(=O)(=O)N(CC=C)CC=C)c(c2c(s1)CN(CC2)Cc1ccc(N(C)C)cc1)C(=O)OC
• Canonical SMILES: C=CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)N(C)C)CC=C
• InChI: InChI=1S/C24H31N3O4S2/c1-6-13-27(14-7-2)33(29,30)24-22(23(28)31-5)20-12-15-26(17-21(20)32-24)16-18-8-10-19(11-9-18)25(3)4/h6-11H,1-2,12-17H2,3-5H3
• InChIKey: MSTRFEONXGYJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(diallylamino)sulfonyl]-6-[4-(dimethylamino)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 4.385285
• Molar Refractivity: 135.3033 cm^3
• Polarizability: 51.795605 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7300465
• LogD (pH = 7.4): 4.367365

供应商提供(Chembridge)

• Log P: 4.26
• LOG S: -3.79
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0