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

• ChemBase ID: 383209
• Molecular Formular: C23H29FN2O5S2
• Molecular Mass: 496.6151632
• Monoisotopic Mass: 496.15019226
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(ccc(c1)OC)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(OC)ccc1F)CC(=C)C
• InChI: InChI=1S/C23H29FN2O5S2/c1-6-26(12-15(2)3)33(28,29)23-21(22(27)31-5)18-9-10-25(14-20(18)32-23)13-16-11-17(30-4)7-8-19(16)24/h7-8,11H,2,6,9-10,12-14H2,1,3-5H3
• InChIKey: QCRWGJJLYXAWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9593675
• LogD (pH = 7.4): 4.1285453
• Log P: 4.1311913
• Molar Refractivity: 127.4222 cm^3
• Polarizability: 49.468323 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: 4.45
• LOG S: -2.98
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6