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

C23H22N2O3S — CID 3120844

IUPACbenzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C23H22N2O3S/c1-2-16-8-10-18(11-9-16)19-12-21(26)25-23(20(19)13-24)29-15-22(27)28-14-17-6-4-3-5-7-17/h3-11,19H,2,12,14-15H2,1H3,(H,25,26)
InChIKeyVINCEJXQBCVCHW-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.06
Rot. Bonds7

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

benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120844) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120844
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namebenzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C23H22N2O3S/c1-2-16-8-10-18(11-9-16)19-12-21(26)25-23(20(19)13-24)29-15-22(27)28-14-17-6-4-3-5-7-17/h3-11,19H,2,12,14-15H2,1H3,(H,25,26)
InChIKeyVINCEJXQBCVCHW-UHFFFAOYSA-N
XLogP4.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120844) is benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)cc1.
What is the InChIKey of benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is VINCEJXQBCVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-2-16-8-10-18(11-9-16)19-12-21(26)25-23(20(19)13-24)29-15-22(27)28-14-17-6-4-3-5-7-17/h3-11,19H,2,12,14-15H2,1H3,(H,25,26).
What are the key properties of benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 406.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).