methyl 8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-11-carboxylate

• ChemBase ID: 273037
• Molecular Formular: C10H8N4O4S
• Molecular Mass: 280.25992
• Monoisotopic Mass: 280.02662576
• SMILES: S1(=O)(=O)Nc2n(c3c1cc(C(=O)OC)cc3)ncn2
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)Nc1n2ncn1
• InChI: InChI=1S/C10H8N4O4S/c1-18-9(15)6-2-3-7-8(4-6)19(16,17)13-10-11-5-12-14(7)10/h2-5H,1H3,(H,11,12,13)
• InChIKey: WAESBCLYEIRYIJ-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-11-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-11-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-11-carboxylate

Database IDs

• MDL Number: MFCD20233440
• PubChem SID: 164328947
• PubChem CID: 54592725

CALCULATED PROPERTIES

• Acid pKa: 5.4153266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28563118
• LogD (pH = 7.4): -0.3349686
• Log P: 0.5746911
• Molar Refractivity: 65.8666 cm^3
• Polarizability: 25.639435 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%