5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 55885
• Molecular Formular: C15H12N4O4S
• Molecular Mass: 344.34518
• Monoisotopic Mass: 344.05792588
• SMILES: c12c(sc(c1C)C(=O)O)ncn(c2=O)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)c(C)c(s2)C(=O)O)Nc1ccccn1
• InChI: InChI=1S/C15H12N4O4S/c1-8-11-13(24-12(8)15(22)23)17-7-19(14(11)21)6-10(20)18-9-4-2-3-5-16-9/h2-5,7H,6H2,1H3,(H,22,23)(H,16,18,20)
• InChIKey: ZUEVWBKIFZSCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-Methyl-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03030536
• PubChem SID: 162060648
• PubChem CID: 25219550

CALCULATED PROPERTIES

• Acid pKa: 3.092667
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7997815
• LogD (pH = 7.4): -1.9575992
• Log P: 0.33720708
• Molar Refractivity: 88.6618 cm^3
• Polarizability: 31.541094 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false