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

• ChemBase ID: 232619
• Molecular Formular: C12H13ClN2O4S
• Molecular Mass: 316.76062
• Monoisotopic Mass: 316.02845559
• SMILES: c12c(sc(c1C)C(=O)OCCOC)nc([nH]c2=O)CCl
• Canonical SMILES: COCCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C12H13ClN2O4S/c1-6-8-10(16)14-7(5-13)15-11(8)20-9(6)12(17)19-4-3-18-2/h3-5H2,1-2H3,(H,14,15,16)
• InChIKey: FGRLHNFYTARMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618249
• PubChem SID: 164288529
• PubChem CID: 3862086

CALCULATED PROPERTIES

• Acid pKa: 9.205873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.859507
• LogD (pH = 7.4): 1.8536212
• Log P: 1.8595845
• Molar Refractivity: 76.3029 cm^3
• Polarizability: 28.155556 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%