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

• ChemBase ID: 225150
• Molecular Formular: C19H19N3O3S2
• Molecular Mass: 401.50246
• Monoisotopic Mass: 401.08678348
• SMILES: c12c(c(c(s2)SCc2ccc(cc2)C)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)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H19N3O3S2/c1-10-4-6-11(7-5-10)9-26-19-13(16(20)23)14-15(27-19)18(25)22-8-2-3-12(22)17(24)21-14/h4-7,12H,2-3,8-9H2,1H3,(H2,20,23)(H,21,24)/t12-/m1/s1
• InChIKey: UFTMJQTUYZMLOC-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-5-{[(4-methylphenyl)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-{[(4-methylphenyl)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: 164281060
• PubChem CID: 56723714

CALCULATED PROPERTIES

• Acid pKa: 10.778837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8198805
• LogD (pH = 7.4): 3.8197129
• Log P: 3.8198826
• Molar Refractivity: 108.1101 cm^3
• Polarizability: 39.953934 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