5-{1-[(4-fluorophenyl)methyl]-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 199609
• Molecular Formular: C23H22FN3O5S
• Molecular Mass: 471.5012832
• Monoisotopic Mass: 471.12642004
• SMILES: c1(c(n(c(=S)[nH]c1=O)Cc1ccc(F)cc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])Cc1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O5S/c1-26-8-7-13-9-15-19(32-11-31-15)20(30-2)16(13)18(26)17-21(28)25-23(33)27(22(17)29)10-12-3-5-14(24)6-4-12/h3-6,9,18,29H,7-8,10-11H2,1-2H3,(H,25,28,33)
• InChIKey: PBMSVKFKXYPMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]-6-oxido-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164255519
• PubChem CID: 3823588

CALCULATED PROPERTIES

• Acid pKa: 7.2715936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.139843
• LogD (pH = 7.4): 2.3290348
• Log P: 2.4950361
• Molar Refractivity: 154.2127 cm^3
• Polarizability: 46.988064 Å^3
• Polar Surface Area: 87.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds