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

• ChemBase ID: 191438
• Molecular Formular: C19H18BrN3O2S
• Molecular Mass: 432.33412
• Monoisotopic Mass: 431.03030983
• SMILES: n12c(C3CN(C(=S)NC(=O)c4ccc(cc4)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(cc1)C(=O)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18BrN3O2S/c20-15-6-4-13(5-7-15)18(25)21-19(26)22-9-12-8-14(11-22)16-2-1-3-17(24)23(16)10-12/h1-7,12,14H,8-11H2,(H,21,25,26)
• InChIKey: NHVZXZZUXMPHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247348
• PubChem CID: 16397662

CALCULATED PROPERTIES

• Acid pKa: 13.922386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4979477
• LogD (pH = 7.4): 2.4979477
• Log P: 2.4979482
• Molar Refractivity: 111.021 cm^3
• Polarizability: 41.1263 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds