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

• ChemBase ID: 194362
• Molecular Formular: C26H25Cl3N4O2S
• Molecular Mass: 563.9263
• Monoisotopic Mass: 562.0763801
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)Cc4c5c(ccc4)cccc5)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)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H25Cl3N4O2S/c27-26(28,29)24(30-22(34)12-18-7-3-6-17-5-1-2-8-20(17)18)31-25(36)32-13-16-11-19(15-32)21-9-4-10-23(35)33(21)14-16/h1-10,16,19,24H,11-15H2,(H,30,34)(H,31,36)
• InChIKey: KXYOMHDEEVWVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-N-(2,2,2-trichloro-1-{[(1R,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-(naphthalen-1-yl)-N-{2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}acetamide

Database IDs

• PubChem SID: 164250272
• PubChem CID: 16398307

CALCULATED PROPERTIES

• Acid pKa: 9.849336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8567846
• LogD (pH = 7.4): 3.855437
• Log P: 3.8568022
• Molar Refractivity: 151.3163 cm^3
• Polarizability: 58.25112 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds