2-(2-methylphenoxy)-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: 193405
• Molecular Formular: C23H25Cl3N4O3S
• Molecular Mass: 543.8936
• Monoisotopic Mass: 542.07129472
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)COc4c(C)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccccc1C
• InChI: InChI=1S/C23H25Cl3N4O3S/c1-14-5-2-3-7-18(14)33-13-19(31)27-21(23(24,25)26)28-22(34)29-10-15-9-16(12-29)17-6-4-8-20(32)30(17)11-15/h2-8,15-16,21H,9-13H2,1H3,(H,27,31)(H,28,34)
• InChIKey: OWRHQOINTGJQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)-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: 2-(2-methylphenoxy)-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: 164249315
• PubChem CID: 16398086

CALCULATED PROPERTIES

• Acid pKa: 9.507144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0632722
• LogD (pH = 7.4): 3.0603166
• Log P: 3.0633106
• Molar Refractivity: 141.1475 cm^3
• Polarizability: 53.28936 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds