F5Y

4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one

Created: 2018-03-01
Last modified:  2018-05-02

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count17
2D diagram of F5Y
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Chemical Component Summary

Name4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)4-(5-ethylsulfonyl-2-methoxy-phenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
FormulaC23 H23 N3 O4 S
Molecular Weight437.511
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
Canonical SMILESOpenEye OEToolkits2.0.6 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
InChIInChI1.03 InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
InChIKeyInChI1.03 VFQXMHYHBXHDCR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4225212
PubChem 118021476
ChEMBL CHEMBL4225212