2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232938
• Molecular Formular: C16H14ClN3O3S
• Molecular Mass: 363.81866
• Monoisotopic Mass: 363.04444
• SMILES: c12c(sc(c1C)C(=O)OCCOC)nc(nc2Cl)c1cnccc1
• Canonical SMILES: COCCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)c1cccnc1
• InChI: InChI=1S/C16H14ClN3O3S/c1-9-11-13(17)19-14(10-4-3-5-18-8-10)20-15(11)24-12(9)16(21)23-7-6-22-2/h3-5,8H,6-7H2,1-2H3
• InChIKey: QVMDFNIEXOEFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 2-methoxyethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06660681
• PubChem SID: 164288848
• PubChem CID: 4657584

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.836594
• LogD (pH = 7.4): 3.8447855
• Log P: 3.844891
• Molar Refractivity: 103.0294 cm^3
• Polarizability: 36.017975 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%