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

• ChemBase ID: 501453
• Molecular Formular: C24H26N2O5S2
• Molecular Mass: 486.60364
• Monoisotopic Mass: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H26N2O5S2/c1-14-4-3-5-17(10-14)25-33(29,30)24-21(23(28)31-2)18-8-9-26(13-20(18)32-24)22(27)19-12-15-6-7-16(19)11-15/h3-7,10,15-16,19,25H,8-9,11-13H2,1-2H3/t15-,16+,19+/m1/s1
• InChIKey: ODGBCFIJHHXWQY-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6934485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4978197
• LogD (pH = 7.4): 2.7998478
• Log P: 3.6821907
• Molar Refractivity: 127.1428 cm^3
• Polarizability: 49.174946 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.96
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4