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

• ChemBase ID: 234039
• Molecular Formular: C14H14N2OS3
• Molecular Mass: 322.46876
• Monoisotopic Mass: 322.02682608
• SMILES: c12c(nc(n(c1=O)CC(C)C)S)scc2c1sccc1
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)c(cs2)c1cccs1)C
• InChI: InChI=1S/C14H14N2OS3/c1-8(2)6-16-13(17)11-9(10-4-3-5-19-10)7-20-12(11)15-14(16)18/h3-5,7-8H,6H2,1-2H3,(H,15,18)
• InChIKey: PJLRNEFHMANKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263750
• PubChem SID: 164289949
• PubChem CID: 3395927

CALCULATED PROPERTIES

• Molar Refractivity: 87.5909 cm^3
• Polarizability: 33.729794 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.448352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5568995
• LogD (pH = 7.4): 3.8177266
• Log P: 4.5991426

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 4.349

Product Information

• Purity: 95%