5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 194427
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)n(C)c(=S)n(c1=O)C)cccc2
• InChI: InChI=1S/C17H19N3O3S/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3
• InChIKey: YPHDMWLZRDJBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

Database IDs

• PubChem SID: 164250337
• PubChem CID: 5177396

CALCULATED PROPERTIES

• Acid pKa: 7.2478313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.48477
• LogD (pH = 7.4): 1.108898
• Log P: 1.4924612
• Molar Refractivity: 104.7543 cm^3
• Polarizability: 36.50185 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds