3-[4-chloro-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine

• ChemBase ID: 232934
• Molecular Formular: C19H14ClN3O2S
• Molecular Mass: 383.85136
• Monoisotopic Mass: 383.04952538
• SMILES: c12c(nc(nc1Cl)c1cnccc1)scc2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc2c1c(Cl)nc(n2)c1cccnc1
• InChI: InChI=1S/C19H14ClN3O2S/c1-24-14-6-5-11(8-15(14)25-2)13-10-26-19-16(13)17(20)22-18(23-19)12-4-3-7-21-9-12/h3-10H,1-2H3
• InChIKey: YIQWXHJHNHBKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine
• IUPAC Traditional name: 3-[4-chloro-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine
• Synonyms: 4-chloro-5-(3,4-dimethoxyphenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06364994
• PubChem SID: 164288844
• PubChem CID: 2566116

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.491589
• LogD (pH = 7.4): 4.499765
• Log P: 4.4998703
• Molar Refractivity: 113.1979 cm^3
• Polarizability: 41.36893 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%