2-({[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234180
• Molecular Formular: C13H10N2O3S3
• Molecular Mass: 338.4251
• Monoisotopic Mass: 337.98535519
• SMILES: c12c(nc([nH]c1=O)CSCC(=O)O)scc2c1sccc1
• Canonical SMILES: OC(=O)CSCc1nc2scc(c2c(=O)[nH]1)c1cccs1
• InChI: InChI=1S/C13H10N2O3S3/c16-10(17)6-19-5-9-14-12(18)11-7(4-21-13(11)15-9)8-2-1-3-20-8/h1-4H,5-6H2,(H,16,17)(H,14,15,18)
• InChIKey: RYFWXBSJYRZDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[4-oxo-5-(thiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid
• Synonyms: {[(4-oxo-5-thien-2-yl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD05263808
• PubChem SID: 164290090
• PubChem CID: 3463488

CALCULATED PROPERTIES

• Acid pKa: 3.884334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29326585
• LogD (pH = 7.4): -1.3065424
• Log P: 1.8114792
• Molar Refractivity: 84.3941 cm^3
• Polarizability: 32.461334 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%