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K5I

Summary
Name:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
Formula:C19 H11 F3 N2 O2 S2
Formal charge:0
Formula weight:420.428 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
InChIKeyInChI1.06ABUKUMWSIDVZJQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
SMILESCACTVS3.385OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N

222415

数据于2024-07-10公开中

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