2-{5,11-dimethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}acetic acid

• ChemBase ID: 244995
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)C)CC(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-7-3-4-9-10(5-7)20-13-12(9)14(19)16(6-11(17)18)8(2)15-13/h7H,3-6H2,1-2H3,(H,17,18)
• InChIKey: CQMGHVMZZWZCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,11-dimethyl-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: {5,11-dimethyl-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: (2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD06385038
• PubChem SID: 164300905
• PubChem CID: 4961826

CALCULATED PROPERTIES

• Acid pKa: 3.765424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5513046
• LogD (pH = 7.4): -0.987496
• Log P: 2.1948552
• Molar Refractivity: 76.6058 cm^3
• Polarizability: 28.11975 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.764

Product Information

• Purity: 95%