8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-4-carboxamide

• ChemBase ID: 273039
• Molecular Formular: C9H7N5O3S
• Molecular Mass: 265.24858
• Monoisotopic Mass: 265.02696011
• SMILES: S1(=O)(=O)Nc2n(nc(n2)C(=O)N)c2c1cccc2
• Canonical SMILES: NC(=O)c1nn2c(n1)NS(=O)(=O)c1c2cccc1
• InChI: InChI=1S/C9H7N5O3S/c10-7(15)8-11-9-13-18(16,17)6-4-2-1-3-5(6)14(9)12-8/h1-4H,(H2,10,15)(H,11,12,13)
• InChIKey: CAXSVUQQTIYNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxamide
• IUPAC Traditional name: 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxamide
• Synonyms: 8,8-dioxo-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-4-carboxamide

Database IDs

• MDL Number: MFCD18917245
• PubChem SID: 164328949
• PubChem CID: 54592727

CALCULATED PROPERTIES

• Acid pKa: 5.4356675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2151442
• LogD (pH = 7.4): -0.94009215
• Log P: 0.07789586
• Molar Refractivity: 62.5806 cm^3
• Polarizability: 24.067738 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.344

Product Information

• Purity: 95%