2-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 234981
• Molecular Formular: C12H12N2O3S2
• Molecular Mass: 296.36528
• Monoisotopic Mass: 296.02893425
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CSCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H12N2O3S2/c15-9(16)5-18-4-8-13-11(17)10-6-2-1-3-7(6)19-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
• InChIKey: APUKTZUTRBUAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06337035
• PubChem SID: 164290891
• PubChem CID: 2120323

CALCULATED PROPERTIES

• Acid pKa: 3.729962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1636718
• LogD (pH = 7.4): -1.6689639
• Log P: 1.4392333
• Molar Refractivity: 75.1873 cm^3
• Polarizability: 27.543667 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%