5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid

• ChemBase ID: 543225
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c12n3c(nc1CNC(=O)CC2c1sc(cc1)C(=O)O)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(s1)C(=O)O)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C17H15N3O3S/c1-9-4-5-20-14(6-9)19-11-8-18-15(21)7-10(16(11)20)12-2-3-13(24-12)17(22)23/h2-6,10H,7-8H2,1H3,(H,18,21)(H,22,23)
• InChIKey: ZMECYNMNWYZXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid
• Synonyms: 5-(9-methyl-3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3346958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3163836
• LogD (pH = 7.4): -1.6000565
• Log P: -0.07590509
• Molar Refractivity: 90.221 cm^3
• Polarizability: 33.553257 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.91
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 2