N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)furan-2-carboxamide

• ChemBase ID: 192933
• Molecular Formular: C19H19Cl3N4O3S
• Molecular Mass: 489.80316
• Monoisotopic Mass: 488.02434453
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4occc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(C(Cl)(Cl)Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C19H19Cl3N4O3S/c20-19(21,22)17(23-16(28)14-4-2-6-29-14)24-18(30)25-8-11-7-12(10-25)13-3-1-5-15(27)26(13)9-11/h1-6,11-12,17H,7-10H2,(H,23,28)(H,24,30)/t11?,12-,17?/m0/s1
• InChIKey: LTFFBQGQKWZKLL-JKGQDXBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164248843
• PubChem CID: 16397955

CALCULATED PROPERTIES

• Acid pKa: 12.444241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9474062
• LogD (pH = 7.4): 1.9474027
• Log P: 1.9474068
• Molar Refractivity: 123.2056 cm^3
• Polarizability: 45.75176 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds