SFI

2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid

Created:	2011-05-19
Last modified:	2020-06-05

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2 entries where SFI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of SFI

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Chemical Component Summary
Name	2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid
Synonyms	sulindac sulfide
Systematic Name (OpenEye OEToolkits)	2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid
Formula	C₂₀ H₁₇ F O₂ S
Molecular Weight	340.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
SMILES	CACTVS	3.370	CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
SMILES	OpenEye OEToolkits	1.7.2	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O
Canonical SMILES	CACTVS	3.370	CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
InChI	InChI	1.03	InChI=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-
InChIKey	InChI	1.03	LFWHFZJPXXOYNR-MFOYZWKCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL18797
PubChem	5352624
ChEMBL	CHEMBL18797
ChEBI	CHEBI:95256, CHEBI:75408

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.