methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232931
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2Cl)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(Cl)nc(n2)C
• InChI: InChI=1S/C10H9ClN2O2S/c1-4-6-8(11)12-5(2)13-9(6)16-7(4)10(14)15-3/h1-3H3
• InChIKey: ZKRIVQOOENDMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06660679
• PubChem SID: 164288841
• PubChem CID: 3720661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3543713
• LogD (pH = 7.4): 3.3543844
• Log P: 3.3543844
• Molar Refractivity: 63.3561 cm^3
• Polarizability: 24.06806 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%