ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C17H12F4N2O2S — CID 1083262

IUPACethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12F4N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3
InChIKeyFIJXAHJKKFLVSL-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1083262) has the molecular formula C17H12F4N2O2S and a molecular weight of 384.35 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1083262
Molecular FormulaC17H12F4N2O2S
Molecular Weight384.35 g/mol
Exact Mass384.06
IUPAC Nameethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12F4N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3
InChIKeyFIJXAHJKKFLVSL-UHFFFAOYSA-N
XLogP4.43
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate with MolForge

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Related Compounds

2-{[3-Cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 670417
2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
Ethyl 4-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 1998920
propan-2-yl {[3-cyano-4-(cyclohex-3-en-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetate
CID 5182007
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-((3-Cyano-6-(4-F-PH)-4-(trifluoromethyl)-2-pyridinyl)thio)-N-phenylacetamide
CID 3854561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 1083262) is ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is FIJXAHJKKFLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3.
What are the key properties of ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 384.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1083262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).