3-(furan-2-ylmethyl)-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234065
• Molecular Formular: C17H12N2O2S2
• Molecular Mass: 340.41938
• Monoisotopic Mass: 340.03401963
• SMILES: n1(c(=O)c2c(nc1S)scc2c1ccccc1)Cc1occc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C17H12N2O2S2/c20-16-14-13(11-5-2-1-3-6-11)10-23-15(14)18-17(22)19(16)9-12-7-4-8-21-12/h1-8,10H,9H2,(H,18,22)
• InChIKey: DGEMAWXFIMKMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2-furylmethyl)-2-mercapto-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263772
• PubChem SID: 164289975
• PubChem CID: 3427404

CALCULATED PROPERTIES

• Acid pKa: 6.2916083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3025312
• LogD (pH = 7.4): 3.5056026
• Log P: 4.362411
• Molar Refractivity: 93.9603 cm^3
• Polarizability: 35.98847 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.973

Product Information

• Purity: 95%