methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 771698
• Molecular Formular: C24H26N2O5S2
• Molecular Mass: 486.60364
• Monoisotopic Mass: 486.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H26N2O5S2/c1-31-23(28)21-18-9-10-26(22(27)19-12-16-7-8-17(19)11-16)14-20(18)32-24(21)33(29,30)25-13-15-5-3-2-4-6-15/h2-8,16-17,19,25H,9-14H2,1H3/t16-,17+,19-/m1/s1
• InChIKey: ZFAZGXVIBVEPPW-ZIFCJYIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(benzylamino)sulfonyl]-6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2325869
• LogD (pH = 7.4): 3.0693307
• Log P: 3.2352839
• Molar Refractivity: 126.9366 cm^3
• Polarizability: 49.252594 Å^3
• Polar Surface Area: 92.78 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: 2.75
• LOG S: -5.44
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5