1-(4-bromophenyl)-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 79195
• Molecular Formular: C13H8BrN3OS
• Molecular Mass: 334.19112
• Monoisotopic Mass: 332.95714489
• SMILES: n1(c2ccc(cc2)Br)c(=S)[nH]c(=O)c2c1nccc2
• Canonical SMILES: Brc1ccc(cc1)n1c(=S)[nH]c(=O)c2c1nccc2
• InChI: InChI=1S/C13H8BrN3OS/c14-8-3-5-9(6-4-8)17-11-10(2-1-7-15-11)12(18)16-13(17)19/h1-7H,(H,16,18,19)
• InChIKey: NAONAOVYCQTYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-sulfanylidene-3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 1-(4-bromophenyl)-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 89374-60-7
• MDL Number: MFCD00067811
• PubChem SID: 162043958
• PubChem CID: 2774822

CALCULATED PROPERTIES

• Acid pKa: 9.908233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3043532
• LogD (pH = 7.4): 3.303049
• Log P: 3.3043795
• Molar Refractivity: 80.4399 cm^3
• Polarizability: 30.29725 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true