1,3-diethyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 190663
• Molecular Formular: C22H27N3O6S
• Molecular Mass: 461.53128
• Monoisotopic Mass: 461.1620566
• SMILES: c1(c(n(c(=S)n(c1=O)CC)CC)O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(O)n(CC)c(=S)n(c2=O)CC)C)cc2c1OCO2
• InChI: InChI=1S/C22H27N3O6S/c1-5-24-20(27)17(21(28)25(6-2)22(24)32)14(26)10-13-16-12(7-8-23(13)3)9-15-18(19(16)29-4)31-11-30-15/h9,13,27H,5-8,10-11H2,1-4H3
• InChIKey: SSJHCWAKCASLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 1,3-diethyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2-sulfanylidenepyrimidin-4-one

Database IDs

• PubChem SID: 164246573
• PubChem CID: 54682358

CALCULATED PROPERTIES

• Acid pKa: 5.9202332
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2973069
• LogD (pH = 7.4): 1.3152167
• Log P: 1.5738447
• Molar Refractivity: 132.1056 cm^3
• Polarizability: 47.364796 Å^3
• Polar Surface Area: 91.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds