4-methoxy-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)benzamide

• ChemBase ID: 192924
• Molecular Formular: C22H23Cl3N4O3S
• Molecular Mass: 529.86702
• Monoisotopic Mass: 528.05564466
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc(cc4)OC)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23Cl3N4O3S/c1-32-16-7-5-14(6-8-16)19(31)26-20(22(23,24)25)27-21(33)28-10-13-9-15(12-28)17-3-2-4-18(30)29(17)11-13/h2-8,13,15,20H,9-12H2,1H3,(H,26,31)(H,27,33)
• InChIKey: OAQRMMADAQQUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-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)benzamide
• IUPAC Traditional name: 4-methoxy-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}benzamide

Database IDs

• PubChem SID: 164248834
• PubChem CID: 16397951

CALCULATED PROPERTIES

• Acid pKa: 13.692642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7294881
• LogD (pH = 7.4): 2.7294881
• Log P: 2.7294888
• Molar Refractivity: 137.2779 cm^3
• Polarizability: 51.32249 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds