6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile

C21H16N2O2S — CID 511931

IUPAC6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile
SMILESCCSc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)nc1C#N
InChIInChI=1S/C21H16N2O2S/c1-2-26-19-12-13-20(23-18(19)14-22)25-17-10-8-16(9-11-17)21(24)15-6-4-3-5-7-15/h3-13H,2H2,1H3
InChIKeyNCNHWRXBUOOOQS-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.09
Rot. Bonds6

About 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile

6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile (PubChem CID 511931) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile
PubChem CID511931
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile
SMILESCCSc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)nc1C#N
InChIInChI=1S/C21H16N2O2S/c1-2-26-19-12-13-20(23-18(19)14-22)25-17-10-8-16(9-11-17)21(24)15-6-4-3-5-7-15/h3-13H,2H2,1H3
InChIKeyNCNHWRXBUOOOQS-UHFFFAOYSA-N
XLogP5.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile?
The IUPAC name of 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile (CID 511931) is 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile?
The canonical SMILES for 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile is CCSc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)nc1C#N.
What is the InChIKey of 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile?
The InChIKey is NCNHWRXBUOOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-2-26-19-12-13-20(23-18(19)14-22)25-17-10-8-16(9-11-17)21(24)15-6-4-3-5-7-15/h3-13H,2H2,1H3.
What are the key properties of 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile?
6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).