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)acetamide

• ChemBase ID: 192849
• Molecular Formular: C16H19Cl3N4O2S
• Molecular Mass: 437.77166
• Monoisotopic Mass: 436.02942991
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H19Cl3N4O2S/c1-9(24)20-14(16(17,18)19)21-15(26)22-6-10-5-11(8-22)12-3-2-4-13(25)23(12)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,20,24)(H,21,26)/t10?,11-,14?/m0/s1
• InChIKey: NWNJMUITOYPCJP-CVZZAPKMSA-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)acetamide
• 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}acetamide

Database IDs

• PubChem SID: 164248759
• PubChem CID: 16397929

CALCULATED PROPERTIES

• Acid pKa: 9.605498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0329549
• LogD (pH = 7.4): 1.0305963
• Log P: 1.0329857
• Molar Refractivity: 110.1442 cm^3
• Polarizability: 41.30591 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds