2-[5-(3,4-dimethoxyphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid

• ChemBase ID: 35808
• Molecular Formular: C16H14N2O5S
• Molecular Mass: 346.35776
• Monoisotopic Mass: 346.06234256
• SMILES: c12c(=O)n(cnc1scc2c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1csc2c1c(=O)n(cn2)CC(=O)O
• InChI: InChI=1S/C16H14N2O5S/c1-22-11-4-3-9(5-12(11)23-2)10-7-24-15-14(10)16(21)18(8-17-15)6-13(19)20/h3-5,7-8H,6H2,1-2H3,(H,19,20)
• InChIKey: KYZYRQGMIPYOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,4-dimethoxyphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid
• IUPAC Traditional name: [5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• Synonyms: [5-(3,4-Dimethoxyphenyl)-4-oxothieno-[2,3-d]pyrimidin-3(4H)-yl]acetic acid

Database IDs

• MDL Number: MFCD03016034
• PubChem SID: 160999115
• PubChem CID: 733575

CALCULATED PROPERTIES

• Acid pKa: 3.4435327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.34195927
• LogD (pH = 7.4): -1.6869944
• Log P: 1.7047219
• Molar Refractivity: 88.209 cm^3
• Polarizability: 33.908405 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false