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

• ChemBase ID: 232311
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2S)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(S)nc(n2)C
• InChI: InChI=1S/C11H12N2O2S2/c1-4-15-11(14)8-5(2)7-9(16)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,16)
• InChIKey: LUFJCZIBTYMIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 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 ethyl ester

Database IDs

• MDL Number: MFCD04610172
• PubChem SID: 164288221
• PubChem CID: 2451170

CALCULATED PROPERTIES

• Acid pKa: 7.4216623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5457757
• LogD (pH = 7.4): 3.2749085
• Log P: 3.5507665
• Molar Refractivity: 70.5619 cm^3
• Polarizability: 26.960274 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.405

Product Information

• Purity: 95%