(1S,9S)-6-oxo-N-(quinolin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 219388
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: n12c([C@@H]3CN(C(=S)Nc4c5c(nccc5)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N4OS/c26-20-8-2-7-19-15-10-14(12-25(19)20)11-24(13-15)21(27)23-18-6-1-5-17-16(18)4-3-9-22-17/h1-9,14-15H,10-13H2,(H,23,27)
• InChIKey: JEVXIVGUYBFRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-6-oxo-N-(quinolin-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-6-oxo-N-(quinolin-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164275298
• PubChem CID: 16409291

CALCULATED PROPERTIES

• Acid pKa: 9.28661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2539852
• LogD (pH = 7.4): 2.2795787
• Log P: 2.285312
• Molar Refractivity: 113.5382 cm^3
• Polarizability: 43.31777 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds