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

C16H15ClN2O3S — CID 3142291

IUPACethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2)CC(=O)N1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-23-16-13(8-18)12(7-14(20)19-16)10-4-3-5-11(17)6-10/h3-6,12H,2,7,9H2,1H3,(H,19,20)
InChIKeyWEJYFOVCOKIWNP-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3142291) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3142291
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Nameethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2)CC(=O)N1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-23-16-13(8-18)12(7-14(20)19-16)10-4-3-5-11(17)6-10/h3-6,12H,2,7,9H2,1H3,(H,19,20)
InChIKeyWEJYFOVCOKIWNP-UHFFFAOYSA-N
XLogP2.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3142291) is ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2)CC(=O)N1.
What is the InChIKey of ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is WEJYFOVCOKIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-23-16-13(8-18)12(7-14(20)19-16)10-4-3-5-11(17)6-10/h3-6,12H,2,7,9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 350.83 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3142291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).