N-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide

• ChemBase ID: 191369
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n12c(C3CN(C(=S)NC(=O)c4cnccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c23-16-5-1-4-15-14-7-12(10-22(15)16)9-21(11-14)18(25)20-17(24)13-3-2-6-19-8-13/h1-6,8,12,14H,7,9-11H2,(H,20,24,25)
• InChIKey: GQHUSONDURUMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164247279
• PubChem CID: 16397649

CALCULATED PROPERTIES

• Acid pKa: 13.569651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50685036
• LogD (pH = 7.4): 0.5114631
• Log P: 0.511523
• Molar Refractivity: 101.2413 cm^3
• Polarizability: 37.481888 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds