5-[1-(4-chlorophenyl)-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: 198477
• Molecular Formular: C22H20ClN3O5S
• Molecular Mass: 473.9293
• Monoisotopic Mass: 473.08121944
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)Cl)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])c1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)
• InChIKey: YCCMLVYKIKKETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-chlorophenyl)-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-chlorophenyl)-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: 164254387
• PubChem CID: 3785835

CALCULATED PROPERTIES

• Acid pKa: 7.293187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6927886
• LogD (pH = 7.4): 3.1807756
• Log P: 3.3190694
• Molar Refractivity: 153.9661 cm^3
• Polarizability: 47.33904 Å^3
• Polar Surface Area: 87.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & zwitterions
• Classification: Derivatives & analogs of Natural Compounds