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

• ChemBase ID: 232835
• Molecular Formular: C18H14N2OS3
• Molecular Mass: 370.51156
• Monoisotopic Mass: 370.02682608
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)scc2c1sccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1CCc1ccccc1)c1cccs1
• InChI: InChI=1S/C18H14N2OS3/c21-17-15-13(14-7-4-10-23-14)11-24-16(15)19-18(22)20(17)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,19,22)
• InChIKey: PTFMKHKGHZNEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04628449
• PubChem SID: 164288745
• PubChem CID: 2410088

CALCULATED PROPERTIES

• Acid pKa: 6.4712305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.327737
• LogD (pH = 7.4): 4.5982227
• Log P: 5.367974
• Molar Refractivity: 103.2143 cm^3
• Polarizability: 39.63389 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.989

Product Information

• Purity: 95%