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

• ChemBase ID: 273038
• Molecular Formular: C10H8N4O4S
• Molecular Mass: 280.25992
• Monoisotopic Mass: 280.02662576
• SMILES: S1(=O)(=O)Nc2n(nc(n2)C(=O)OC)c2c1cccc2
• Canonical SMILES: COC(=O)c1nn2c(n1)NS(=O)(=O)c1c2cccc1
• InChI: InChI=1S/C10H8N4O4S/c1-18-9(15)8-11-10-13-19(16,17)7-5-3-2-4-6(7)14(10)12-8/h2-5H,1H3,(H,11,12,13)
• InChIKey: CIYREOGBZGEEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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-carboxylate
• IUPAC Traditional name: methyl 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-carboxylate
• Synonyms: methyl 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-carboxylate

Database IDs

• MDL Number: MFCD18917244
• PubChem SID: 164328948
• PubChem CID: 54592726

CALCULATED PROPERTIES

• Acid pKa: 5.429031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65968317
• LogD (pH = 7.4): -0.062952414
• Log P: 0.9556925
• Molar Refractivity: 65.5275 cm^3
• Polarizability: 25.655827 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%