ethyl 4-chloro-2-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 234287
• Molecular Formular: C18H17ClN2O3S
• Molecular Mass: 376.85718
• Monoisotopic Mass: 376.06484109
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)Cc1ccccc1OC
• InChI: InChI=1S/C18H17ClN2O3S/c1-4-24-18(22)15-10(2)14-16(19)20-13(21-17(14)25-15)9-11-7-5-6-8-12(11)23-3/h5-8H,4,9H2,1-3H3
• InChIKey: QLPAIOPDWBRDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-2-(2-methoxybenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06660712
• PubChem SID: 164290197
• PubChem CID: 3762304

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3142004
• LogD (pH = 7.4): 5.314202
• Log P: 5.314202
• Molar Refractivity: 99.2898 cm^3
• Polarizability: 37.9613 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%