2-methyl-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)propanamide

• ChemBase ID: 193328
• Molecular Formular: C18H23Cl3N4O2S
• Molecular Mass: 465.82482
• Monoisotopic Mass: 464.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H23Cl3N4O2S/c1-10(2)15(27)22-16(18(19,20)21)23-17(28)24-7-11-6-12(9-24)13-4-3-5-14(26)25(13)8-11/h3-5,10-12,16H,6-9H2,1-2H3,(H,22,27)(H,23,28)/t11?,12-,16?/m0/s1
• InChIKey: YMALTKWARVIYEZ-BGMSHATGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-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)propanamide
• IUPAC Traditional name: 2-methyl-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}propanamide

Database IDs

• PubChem SID: 164249238
• PubChem CID: 16398060

CALCULATED PROPERTIES

• Acid pKa: 9.680747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2764819
• LogD (pH = 7.4): 2.2744973
• Log P: 2.2765079
• Molar Refractivity: 119.3456 cm^3
• Polarizability: 44.958042 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds