3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(2,2,2-trichloro-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)cyclopropane-1-carboxamide

• ChemBase ID: 193321
• Molecular Formular: C22H25Cl5N4O2S
• Molecular Mass: 586.7895
• Monoisotopic Mass: 584.01408546
• SMILES: C1(C(C1C(=O)NC(NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C(Cl)(Cl)Cl)C=C(Cl)Cl)(C)C
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11?,12-,13?,17?,19?/m0/s1
• InChIKey: DRALDEYSNGRUOW-WVGNBKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(2,2,2-trichloro-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}cyclopropane-1-carboxamide

Database IDs

• PubChem SID: 164249231
• PubChem CID: 16398059

CALCULATED PROPERTIES

• Acid pKa: 8.849385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5816035
• LogD (pH = 7.4): 3.5683687
• Log P: 3.5817764
• Molar Refractivity: 156.1604 cm^3
• Polarizability: 55.116104 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