methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 249566
• Molecular Formular: C12H11ClN2O5S
• Molecular Mass: 330.74414
• Monoisotopic Mass: 330.00772014
• SMILES: c12c(sc(c1CC(=O)OC)C(=O)OC)nc([nH]c2=O)CCl
• Canonical SMILES: COC(=O)c1sc2c(c1CC(=O)OC)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C12H11ClN2O5S/c1-19-7(16)3-5-8-10(17)14-6(4-13)15-11(8)21-9(5)12(18)20-2/h3-4H2,1-2H3,(H,14,15,17)
• InChIKey: QFTHNWBXQUIGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655909
• PubChem SID: 164305476
• PubChem CID: 4962491

CALCULATED PROPERTIES

• Acid pKa: 9.182963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.176699
• LogD (pH = 7.4): 1.1704979
• Log P: 1.1767809
• Molar Refractivity: 76.2949 cm^3
• Polarizability: 28.402197 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%