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

• ChemBase ID: 193897
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)Cc1ccccc1)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)[nH]c(=S)n(c1=O)Cc1ccccc1)cccc2
• InChI: InChI=1S/C22H21N3O3S/c1-14(26)24-12-11-16-9-5-6-10-17(16)19(24)18-20(27)23-22(29)25(21(18)28)13-15-7-3-2-4-8-15/h2-10,19,27H,11-13H2,1H3,(H,23,29)
• InChIKey: YKUUXYWYCVWXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249807
• PubChem CID: 3570280

CALCULATED PROPERTIES

• Acid pKa: 7.273301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9860013
• LogD (pH = 7.4): 2.6167436
• Log P: 2.9932582
• Molar Refractivity: 124.4702 cm^3
• Polarizability: 44.244 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds