methyl 2-[(2-methoxyethyl)sulfamoyl]-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 412501
• Molecular Formular: C20H23F3N2O5S2
• Molecular Mass: 492.5322296
• Monoisotopic Mass: 492.10004851
• SMILES: c1(c(c2c(s1)CN(Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O5S2/c1-29-9-7-24-32(27,28)19-17(18(26)30-2)15-6-8-25(12-16(15)31-19)11-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,24H,6-9,11-12H2,1-2H3
• InChIKey: GKBJFNCIZVRFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-methoxyethyl)sulfamoyl]-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(2-methoxyethyl)sulfamoyl]-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(2-methoxyethyl)amino]sulfonyl}-6-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.706922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1774855
• LogD (pH = 7.4): 3.2667005
• Log P: 3.4219384
• Molar Refractivity: 114.6698 cm^3
• Polarizability: 43.906273 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.61
• LOG S: -4.03
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6