12-amino-8-methyl-3,7$l^{6}-dithia-8,11,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),4,10,12-pentaene-7,7-dione

• ChemBase ID: 34196
• Molecular Formular: C9H8N4O2S2
• Molecular Mass: 268.31542
• Monoisotopic Mass: 268.00886752
• SMILES: s1ccc2c1c1c(N(S2(=O)=O)C)cnc(n1)N
• Canonical SMILES: Nc1ncc2c(n1)c1sccc1S(=O)(=O)N2C
• InChI: InChI=1S/C9H8N4O2S2/c1-13-5-4-11-9(10)12-7(5)8-6(2-3-16-8)17(13,14)15/h2-4H,1H3,(H2,10,11,12)
• InChIKey: QRKRFOYWUKSZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-amino-8-methyl-3,7$l^{6}-dithia-8,11,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),4,10,12-pentaene-7,7-dione
• IUPAC Traditional name: 12-amino-8-methyl-3,7$l^{6}-dithia-8,11,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),4,10,12-pentaene-7,7-dione
• Synonyms: 5-Methyl-5H-pyrimido[5,4-c]thieno[2,3-e][1,2]-thiazin-2-amine 6,6-dioxide

Database IDs

• MDL Number: MFCD10039419
• PubChem SID: 160997503
• PubChem CID: 17609484

CALCULATED PROPERTIES

• Acid pKa: 17.499166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44772902
• LogD (pH = 7.4): 0.44791245
• Log P: 0.44791478
• Molar Refractivity: 64.6937 cm^3
• Polarizability: 25.773031 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false