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

• ChemBase ID: 234067
• Molecular Formular: C15H10N2O2S3
• Molecular Mass: 346.4471
• Monoisotopic Mass: 345.99044057
• SMILES: c12c(nc(n(c1=O)Cc1occc1)S)scc2c1sccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1Cc1ccco1)c1cccs1
• InChI: InChI=1S/C15H10N2O2S3/c18-14-12-10(11-4-2-6-21-11)8-22-13(12)16-15(20)17(14)7-9-3-1-5-19-9/h1-6,8H,7H2,(H,16,20)
• InChIKey: VLQMXRCYEQTCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263762
• PubChem SID: 164289977
• PubChem CID: 3835304

CALCULATED PROPERTIES

• Acid pKa: 6.2106805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0685444
• LogD (pH = 7.4): 3.2479448
• Log P: 4.1395593
• Molar Refractivity: 90.8502 cm^3
• Polarizability: 34.68479 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.836

Product Information

• Purity: 95%