4-tert-butyl-N-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase ID: 190581
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: n12c(C3CN(C(=S)NC(=O)c4ccc(C(C)(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H27N3O2S/c1-23(2,3)18-9-7-16(8-10-18)21(28)24-22(29)25-12-15-11-17(14-25)19-5-4-6-20(27)26(19)13-15/h4-10,15,17H,11-14H2,1-3H3,(H,24,28,29)
• InChIKey: NOPQEASANCFPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246491
• PubChem CID: 16397564

CALCULATED PROPERTIES

• Acid pKa: 13.982169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2742512
• LogD (pH = 7.4): 3.2742515
• Log P: 3.2742517
• Molar Refractivity: 122.0641 cm^3
• Polarizability: 45.661407 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds