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SFI

Summary
Name:2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid
Synonyms:sulindac sulfide
Formula:C20 H17 F O2 S
Formal charge:0
Formula weight:340.411 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid
OpenEye OEToolkits1.7.22-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
SMILES_CANONICALCACTVS3.370CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
SMILESCACTVS3.370CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
SMILES_CANONICALOpenEye OEToolkits1.7.2CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
SMILESOpenEye OEToolkits1.7.2CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O
InChIInChI1.03InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
InChIKeyInChI1.03LFWHFZJPXXOYNR-MFOYZWKCSA-N

221371

PDB entries from 2024-06-19

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