2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid

• ChemBase ID: 12801
• Molecular Formular: C13H14N2O3S2
• Molecular Mass: 310.39186
• Monoisotopic Mass: 310.04458432
• SMILES: c12c3c(sc1nc(n(c2=O)C)SCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
• InChI: InChI=1S/C13H14N2O3S2/c1-15-12(18)10-7-4-2-3-5-8(7)20-11(10)14-13(15)19-6-9(16)17/h2-6H2,1H3,(H,16,17)
• InChIKey: ADRDBLIKDHMSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid
• Synonyms: (3-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo-[4,5] thieno[2,3-d]pyrimidin-2-ylsulfanyl)acetic acid

Database IDs

• CAS Number: 59898-74-7
• MDL Number: MFCD02089381
• PubChem SID: 160976108
• PubChem CID: 3135954

CALCULATED PROPERTIES

• Acid pKa: 3.858268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.399681
• LogD (pH = 7.4): -0.17726016
• Log P: 2.9008746
• Molar Refractivity: 80.1241 cm^3
• Polarizability: 29.389463 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false