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

C19H17FN2O2S — CID 1069325

IUPACethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C19H17FN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3
InChIKeyGXQHUVABZQLVEX-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1069325) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1069325
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C19H17FN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3
InChIKeyGXQHUVABZQLVEX-UHFFFAOYSA-N
XLogP4.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-4-phenyl-pyridin-2-ylsulfanyl)-acetamide
CID 648486
(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 649380
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate (CID 1069325) is ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is GXQHUVABZQLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3.
What are the key properties of ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 356.42 g/mol, XLogP of 4.29, 6 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-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1069325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).