3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234040
• Molecular Formular: C20H18N2O3S3
• Molecular Mass: 430.56352
• Monoisotopic Mass: 430.04795545
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)scc2c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C20H18N2O3S3/c1-24-14-6-5-12(10-15(14)25-2)7-8-22-19(23)17-13(16-4-3-9-27-16)11-28-18(17)21-20(22)26/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)
• InChIKey: YHQKHVFRCDGVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263755
• PubChem SID: 164289950
• PubChem CID: 4583183

CALCULATED PROPERTIES

• Acid pKa: 6.338143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9987135
• LogD (pH = 7.4): 4.2172875
• Log P: 5.052631
• Molar Refractivity: 116.1407 cm^3
• Polarizability: 44.68421 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.647

Product Information

• Purity: 95%