5-methyl-4-oxo-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 231002
• Molecular Formular: C8H6N2O3S2
• Molecular Mass: 242.27484
• Monoisotopic Mass: 241.98198406
• SMILES: c12c(c(=O)[nH]c(n1)S)c(c(s2)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)S
• InChI: InChI=1S/C8H6N2O3S2/c1-2-3-5(11)9-8(14)10-6(3)15-4(2)7(12)13/h1H3,(H,12,13)(H2,9,10,11,14)
• InChIKey: RPWJHLNLHJSVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-2-sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-Mercapto-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03957579
• PubChem SID: 164286912
• PubChem CID: 2387218

CALCULATED PROPERTIES

• Acid pKa: 3.1449275
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38931203
• LogD (pH = 7.4): -2.3162446
• Log P: 2.0102336
• Molar Refractivity: 59.0054 cm^3
• Polarizability: 21.068348 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%