J97

3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid

Created:2018-08-23
Last modified:  2019-04-03

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count45
Aromatic Bond Count12
2D diagram of J97

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Chemical Component Summary

Name3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)3-[[4-[2,6-bis(chloranyl)phenyl]sulfanyl-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid
FormulaC20 H11 Cl2 F3 N2 O4 S
Molecular Weight503.279
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl
SMILESCACTVS3.385OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O
InChIInChI1.03 InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyInChI1.03 HFBGFWJURBVNFD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137628320