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

• ChemBase ID: 232830
• Molecular Formular: C18H20N2O3S2
• Molecular Mass: 376.493
• Monoisotopic Mass: 376.09153451
• SMILES: c12c(c(=O)n(c(n1)S)CCc1cc(c(cc1)OC)OC)cc(s2)CC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C18H20N2O3S2/c1-4-12-10-13-16(25-12)19-18(24)20(17(13)21)8-7-11-5-6-14(22-2)15(9-11)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,24)
• InChIKey: XOEHWRNANCATGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944343
• PubChem SID: 164288740
• PubChem CID: 5013289

CALCULATED PROPERTIES

• Acid pKa: 6.3165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6636376
• LogD (pH = 7.4): 3.874204
• Log P: 4.718687
• Molar Refractivity: 103.6949 cm^3
• Polarizability: 38.68987 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.924

Product Information

• Purity: 95%