methyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232034
• Molecular Formular: C10H10N2O2S2
• Molecular Mass: 254.3286
• Monoisotopic Mass: 254.01836957
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2S)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(S)nc(n2)C
• InChI: InChI=1S/C10H10N2O2S2/c1-4-6-8(15)11-5(2)12-9(6)16-7(4)10(13)14-3/h1-3H3,(H,11,12,15)
• InChIKey: HWZMTOGDFRBQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 4-Mercapto-2,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03987300
• PubChem SID: 164287944
• PubChem CID: 2393271

CALCULATED PROPERTIES

• Acid pKa: 7.3397036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1949637
• LogD (pH = 7.4): 2.8861814
• Log P: 3.2009823
• Molar Refractivity: 65.8133 cm^3
• Polarizability: 25.127956 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.876

Product Information

• Purity: 95%