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

• ChemBase ID: 234064
• Molecular Formular: C13H12N2OS3
• Molecular Mass: 308.44218
• Monoisotopic Mass: 308.01117601
• SMILES: c12c(nc(n(c1=O)C(C)C)S)scc2c1sccc1
• Canonical SMILES: CC(n1c(S)nc2c(c1=O)c(cs2)c1cccs1)C
• InChI: InChI=1S/C13H12N2OS3/c1-7(2)15-12(16)10-8(9-4-3-5-18-9)6-19-11(10)14-13(15)17/h3-7H,1-2H3,(H,14,17)
• InChIKey: FQKNGPJRHADCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263765
• PubChem SID: 164289974
• PubChem CID: 3748081

CALCULATED PROPERTIES

• Acid pKa: 6.409616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0821743
• LogD (pH = 7.4): 3.3273404
• Log P: 4.1282225
• Molar Refractivity: 83.0141 cm^3
• Polarizability: 31.891644 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.73

Product Information

• Purity: 95%