3-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232699
• Molecular Formular: C22H20N2O3S2
• Molecular Mass: 424.5358
• Monoisotopic Mass: 424.09153451
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)sc(c2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C22H20N2O3S2/c1-26-17-9-8-14(12-18(17)27-2)10-11-24-21(25)16-13-19(15-6-4-3-5-7-15)29-20(16)23-22(24)28/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)
• InChIKey: YJNQGOLZTZICHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03945655
• PubChem SID: 164288609
• PubChem CID: 2487835

CALCULATED PROPERTIES

• Acid pKa: 6.393848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.224416
• LogD (pH = 7.4): 4.4634824
• Log P: 5.272189
• Molar Refractivity: 119.0349 cm^3
• Polarizability: 46.009117 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.994

Product Information

• Purity: 95%