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

• ChemBase ID: 234196
• Molecular Formular: C16H10N2OS3
• Molecular Mass: 342.4584
• Monoisotopic Mass: 341.99552595
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)scc2c1sccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1c1ccccc1)c1cccs1
• InChI: InChI=1S/C16H10N2OS3/c19-15-13-11(12-7-4-8-21-12)9-22-14(13)17-16(20)18(15)10-5-2-1-3-6-10/h1-9H,(H,17,20)
• InChIKey: QPGZFTYZRQKKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03807779
• PubChem SID: 164290106
• PubChem CID: 749058

CALCULATED PROPERTIES

• Acid pKa: 5.9394927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8899903
• LogD (pH = 7.4): 4.0259123
• Log P: 5.012798
• Molar Refractivity: 93.6243 cm^3
• Polarizability: 36.136955 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.293

Product Information

• Purity: 95%