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

• ChemBase ID: 232843
• Molecular Formular: C10H7N3OS2
• Molecular Mass: 249.31208
• Monoisotopic Mass: 249.00305386
• SMILES: c12c(csc2ncn(c1=O)N)c1sccc1
• Canonical SMILES: Nn1cnc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C10H7N3OS2/c11-13-5-12-9-8(10(13)14)6(4-16-9)7-2-1-3-15-7/h1-5H,11H2
• InChIKey: SANCXYPUUBVPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02329432
• PubChem SID: 164288753
• PubChem CID: 703963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7985437
• LogD (pH = 7.4): 1.7990707
• Log P: 1.7990774
• Molar Refractivity: 65.6753 cm^3
• Polarizability: 24.725231 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%