5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-diphenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 193406
• Molecular Formular: C29H27N3O5S
• Molecular Mass: 529.60678
• Monoisotopic Mass: 529.16714198
• SMILES: c1(c(n(c(=S)n(c1=O)c1ccccc1)c1ccccc1)O)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1c(O)n(c2ccccc2)c(=S)n(c1=O)c1ccccc1)C(=O)C
• InChI: InChI=1S/C29H27N3O5S/c1-18(33)30-15-14-19-16-23(36-2)24(37-3)17-22(19)26(30)25-27(34)31(20-10-6-4-7-11-20)29(38)32(28(25)35)21-12-8-5-9-13-21/h4-13,16-17,26,34H,14-15H2,1-3H3
• InChIKey: PMLKTFBDNKRBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-diphenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

Database IDs

• PubChem SID: 164249316
• PubChem CID: 3625186

CALCULATED PROPERTIES

• Acid pKa: 7.5061026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4887695
• LogD (pH = 7.4): 4.2419214
• Log P: 4.4930353
• Molar Refractivity: 157.2359 cm^3
• Polarizability: 57.01795 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds