(2E)-3-(4-bromophenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

• ChemBase ID: 193939
• Molecular Formular: C21H20BrN3O2S
• Molecular Mass: 458.3714
• Monoisotopic Mass: 457.0459599
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)/C=C/c4ccc(Br)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C21H20BrN3O2S/c22-17-7-4-14(5-8-17)6-9-19(26)23-21(28)24-11-15-10-16(13-24)18-2-1-3-20(27)25(18)12-15/h1-9,15-16H,10-13H2,(H,23,26,28)/b9-6+/t15-,16-/m1/s1
• InChIKey: SDFDJNSQTCCFRD-HKFHSAMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164249849
• PubChem CID: 1798180

CALCULATED PROPERTIES

• Acid pKa: 9.896569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0031884
• LogD (pH = 7.4): 3.0018394
• Log P: 3.0032055
• Molar Refractivity: 120.7667 cm^3
• Polarizability: 44.818092 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds