4-chloro-2-(4-ethoxyphenyl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 241404
• Molecular Formular: C18H13ClN2OS2
• Molecular Mass: 372.89162
• Monoisotopic Mass: 372.01578273
• SMILES: c12c(nc(nc2Cl)c2ccc(cc2)OCC)scc1c1sccc1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(Cl)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C18H13ClN2OS2/c1-2-22-12-7-5-11(6-8-12)17-20-16(19)15-13(10-24-18(15)21-17)14-4-3-9-23-14/h3-10H,2H2,1H3
• InChIKey: GCNCSAMVAOVVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-ethoxyphenyl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(4-ethoxyphenyl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-(4-ethoxyphenyl)-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660732
• PubChem SID: 164297314
• PubChem CID: 4961602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.919133
• LogD (pH = 7.4): 5.919136
• Log P: 5.9191365
• Molar Refractivity: 110.5301 cm^3
• Polarizability: 40.250164 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.036

Product Information

• Purity: 95%