2-[6-(4-methoxyphenyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]acetic acid

• ChemBase ID: 250386
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: c12c(=O)n(cnc2cc(s1)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)c(=O)n(cn2)CC(=O)O
• InChI: InChI=1S/C15H12N2O4S/c1-21-10-4-2-9(3-5-10)12-6-11-14(22-12)15(20)17(8-16-11)7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
• InChIKey: CVEMZYIRIIYTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(4-methoxyphenyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]acetic acid
• IUPAC Traditional name: [6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
• Synonyms: [6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]acetic acid

Database IDs

• MDL Number: MFCD07346317
• PubChem SID: 164306296
• PubChem CID: 7131024

CALCULATED PROPERTIES

• Acid pKa: 3.651026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.020953748
• LogD (pH = 7.4): -1.4991509
• Log P: 1.8255427
• Molar Refractivity: 82.1541 cm^3
• Polarizability: 31.360046 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%