ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C16H15FN2O3S — CID 2908903

IUPACethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1
InChIInChI=1S/C16H15FN2O3S/c1-2-22-15(21)9-23-16-12(8-18)11(7-14(20)19-16)10-5-3-4-6-13(10)17/h3-6,11H,2,7,9H2,1H3,(H,19,20)
InChIKeyXXVWPZZGYGFZBA-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 2908903) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID2908903
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1
InChIInChI=1S/C16H15FN2O3S/c1-2-22-15(21)9-23-16-12(8-18)11(7-14(20)19-16)10-5-3-4-6-13(10)17/h3-6,11H,2,7,9H2,1H3,(H,19,20)
InChIKeyXXVWPZZGYGFZBA-UHFFFAOYSA-N
XLogP2.46
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 2908903) is ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1.
What is the InChIKey of ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is XXVWPZZGYGFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-2-22-15(21)9-23-16-12(8-18)11(7-14(20)19-16)10-5-3-4-6-13(10)17/h3-6,11H,2,7,9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 334.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 2908903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).