2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 232678
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: c12c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)nc([nH]c2=O)CCl
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H16ClN3O2S/c1-8-4-5-11(9(2)6-8)19-16(23)14-10(3)13-15(22)20-12(7-18)21-17(13)24-14/h4-6H,7H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: SVSVSNSBIGOVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

Database IDs

• MDL Number: MFCD04624828
• PubChem SID: 164288588
• PubChem CID: 2402610

CALCULATED PROPERTIES

• Acid pKa: 9.212798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0217357
• LogD (pH = 7.4): 4.015937
• Log P: 4.0218105
• Molar Refractivity: 98.85 cm^3
• Polarizability: 35.31353 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%