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

• ChemBase ID: 13003
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c12c3c(sc1ncn(c2=O)CC(=O)O)CCCC3
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C12H12N2O3S/c15-9(16)5-14-6-13-11-10(12(14)17)7-3-1-2-4-8(7)18-11/h6H,1-5H2,(H,15,16)
• InChIKey: ZJVVYGRQUQXPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02363399
• PubChem SID: 160976310
• PubChem CID: 730762

CALCULATED PROPERTIES

• Acid pKa: 3.7470837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20079473
• LogD (pH = 7.4): -1.3298451
• Log P: 1.9575328
• Molar Refractivity: 67.5667 cm^3
• Polarizability: 24.476187 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false