2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 117438
• Molecular Formular: C11H11N3O2S2
• Molecular Mass: 281.35394
• Monoisotopic Mass: 281.02926861
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1sccc1)S
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)S)NCc1cccs1
• InChI: InChI=1S/C11H11N3O2S2/c15-9(12-6-8-2-1-3-18-8)4-7-5-10(16)14-11(17)13-7/h1-3,5H,4,6H2,(H,12,15)(H2,13,14,16,17)
• InChIKey: OIIXFSUXVCGYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(6-oxo-2-sulfanyl-1H-pyrimidin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-(2-mercapto-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-thienylmethyl)acetamide

Database IDs

• MDL Number: MFCD16631784
• PubChem SID: 162089756
• PubChem CID: 33679583

CALCULATED PROPERTIES

• Acid pKa: 6.5533977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0581297
• LogD (pH = 7.4): 0.36541632
• Log P: 1.0921762
• Molar Refractivity: 72.6939 cm^3
• Polarizability: 27.202871 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.47

Product Information

• Purity: 95+%