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

• ChemBase ID: 233114
• Molecular Formular: C10H6N2OS3
• Molecular Mass: 266.36244
• Monoisotopic Mass: 265.96422582
• SMILES: c12c(nc([nH]c1=O)S)scc2c1sccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)[nH]1)c1cccs1
• InChI: InChI=1S/C10H6N2OS3/c13-8-7-5(6-2-1-3-15-6)4-16-9(7)12-10(14)11-8/h1-4H,(H2,11,12,13,14)
• InChIKey: BSHOWRYJQOPYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00450102
• PubChem SID: 164289024
• PubChem CID: 805191

CALCULATED PROPERTIES

• Acid pKa: 6.3091154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.073905
• LogD (pH = 7.4): 2.2828853
• Log P: 3.1311634
• Molar Refractivity: 68.95 cm^3
• Polarizability: 26.382654 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%