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

• ChemBase ID: 192885
• Molecular Formular: C18H23Cl3N4O2S
• Molecular Mass: 465.82482
• Monoisotopic Mass: 464.06073004
• SMILES: n12c(C3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H23Cl3N4O2S/c1-2-4-14(26)22-16(18(19,20)21)23-17(28)24-8-11-7-12(10-24)13-5-3-6-15(27)25(13)9-11/h3,5-6,11-12,16H,2,4,7-10H2,1H3,(H,22,26)(H,23,28)
• InChIKey: XHCAKSWEVHXUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trichloro-1-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)butanamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}butanamide

Database IDs

• PubChem SID: 164248795
• PubChem CID: 16397941

CALCULATED PROPERTIES

• Acid pKa: 9.702828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1780655
• LogD (pH = 7.4): 2.176179
• Log P: 2.17809
• Molar Refractivity: 119.3721 cm^3
• Polarizability: 44.958042 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds