(10R)-5-{[(2-chlorophenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide

• ChemBase ID: 225243
• Molecular Formular: C18H16ClN3O3S2
• Molecular Mass: 421.92094
• Monoisotopic Mass: 421.03216107
• SMILES: c12c(c(c(s2)SCc2c(Cl)cccc2)C(=O)N)NC(=O)[C@@H]2N(C1=O)CCC2
• Canonical SMILES: O=C1Nc2c(C(=O)N)c(sc2C(=O)N2[C@@H]1CCC2)SCc1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O3S2/c19-10-5-2-1-4-9(10)8-26-18-12(15(20)23)13-14(27-18)17(25)22-7-3-6-11(22)16(24)21-13/h1-2,4-5,11H,3,6-8H2,(H2,20,23)(H,21,24)/t11-/m1/s1
• InChIKey: LBABXDLGBRIONL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-5-{[(2-chlorophenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.0^3,^7]trideca-3(7),5-diene-6-carboxamide
• IUPAC Traditional name: (10R)-5-{[(2-chlorophenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.0^3,^7]trideca-3(7),5-diene-6-carboxamide

Database IDs

• PubChem SID: 164281153
• PubChem CID: 56723781

CALCULATED PROPERTIES

• Acid pKa: 10.778828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9105039
• LogD (pH = 7.4): 3.910336
• Log P: 3.910506
• Molar Refractivity: 107.8737 cm^3
• Polarizability: 40.125614 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds