2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-11-yl}acetic acid

• ChemBase ID: 16646
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c12c3c(sc1ncn(c2=O)CC(=O)O)CCC3
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C11H10N2O3S/c14-8(15)4-13-5-12-10-9(11(13)16)6-2-1-3-7(6)17-10/h5H,1-4H2,(H,14,15)
• InChIKey: AJFLJXYYNKLLSC-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-11-yl}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-11-yl}acetic acid
• Synonyms: (4-Oxo-6,7-dihydro-4H,5H-cyclopenta[4,5]thieno-[2,3-d]pyrimidin-3-yl)-acetic acid

Database IDs

• CAS Number: 371206-03-0
• MDL Number: MFCD02730276
• PubChem SID: 160979953
• PubChem CID: 1566522

CALCULATED PROPERTIES

• Acid pKa: 3.6377947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.350355
• LogD (pH = 7.4): -1.8181771
• Log P: 1.512964
• Molar Refractivity: 62.9657 cm^3
• Polarizability: 22.659067 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