2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid

• ChemBase ID: 311197
• Molecular Formular: C12H12N2O3S2
• Molecular Mass: 296.36528
• Monoisotopic Mass: 296.02893425
• SMILES: c12c(c(=O)[nH]c(n1)SCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C12H12N2O3S2/c15-8(16)5-18-12-13-10(17)9-6-3-1-2-4-7(6)19-11(9)14-12/h1-5H2,(H,15,16)(H,13,14,17)
• InChIKey: RXADBNGYRCQTLE-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-5-yl}sulfanyl)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-5-yl}sulfanyl)acetic acid
• Synonyms: [(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 112672-69-2
• MDL Number: MFCD20502990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0804943
• LogD (pH = 7.4): -0.4565281
• Log P: 2.6820478
• Molar Refractivity: 75.2274 cm^3
• Polarizability: 27.567062 Å^3
• Polar Surface Area: 78.76 Å^2