(2-oxo-2-{7-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea

• ChemBase ID: 413976
• Molecular Formular: C17H20N4O4S2
• Molecular Mass: 408.4951
• Monoisotopic Mass: 408.09259714
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CNC(=O)N)CCc2cc1)NCc1sccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C17H20N4O4S2/c18-17(23)19-10-16(22)21-6-5-12-3-4-15(8-13(12)11-21)27(24,25)20-9-14-2-1-7-26-14/h1-4,7-8,20H,5-6,9-11H2,(H3,18,19,23)
• InChIKey: PVKCSOULBXFSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2-{7-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea
• IUPAC Traditional name: 2-oxo-2-{7-[(thiophen-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethylurea
• Synonyms: 2-[N-(aminocarbonyl)glycyl]-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0982485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.20964827
• LogD (pH = 7.4): 0.20888804
• Log P: 0.20965798
• Molar Refractivity: 102.2188 cm^3
• Polarizability: 39.672142 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.67
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5