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

• ChemBase ID: 234288
• Molecular Formular: C18H17ClN2O4S
• Molecular Mass: 392.85658
• Monoisotopic Mass: 392.05975571
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2Cl)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(Cl)nc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H17ClN2O4S/c1-9-14-16(19)20-13(21-17(14)26-15(9)18(22)25-4)8-10-5-6-11(23-2)12(7-10)24-3/h5-7H,8H2,1-4H3
• InChIKey: GZSRFMMCIVKMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660713
• PubChem SID: 164290198
• PubChem CID: 3439459

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.768332
• LogD (pH = 7.4): 4.7683334
• Log P: 4.7683334
• Molar Refractivity: 101.0044 cm^3
• Polarizability: 38.67119 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%