N-[2-(thiophene-3-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase ID: 625704
• Molecular Formular: C19H17N3O3S2
• Molecular Mass: 399.48658
• Monoisotopic Mass: 399.07113342
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)c1ccsc1
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C19H17N3O3S2/c23-19(15-3-7-20-8-4-15)21-17-2-1-14-5-9-22(12-16(14)11-17)27(24,25)18-6-10-26-13-18/h1-4,6-8,10-11,13H,5,9,12H2,(H,21,23)
• InChIKey: MFOFBZXJWUTCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(thiophene-3-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(thiophene-3-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• Synonyms: N-[2-(3-thienylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4454074
• LogD (pH = 7.4): 2.445641
• Log P: 2.4456446
• Molar Refractivity: 106.4139 cm^3
• Polarizability: 40.405014 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.54
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3