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

C20H18N2O3S — CID 3547344

IUPACethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc3ccccc23)CC(=O)N1
InChIInChI=1S/C20H18N2O3S/c1-2-25-19(24)12-26-20-17(11-21)16(10-18(23)22-20)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,2,10,12H2,1H3,(H,22,23)
InChIKeyKURSWRSZBRPKBO-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate (PubChem CID 3547344) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
PubChem CID3547344
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Nameethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc3ccccc23)CC(=O)N1
InChIInChI=1S/C20H18N2O3S/c1-2-25-19(24)12-26-20-17(11-21)16(10-18(23)22-20)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,2,10,12H2,1H3,(H,22,23)
InChIKeyKURSWRSZBRPKBO-UHFFFAOYSA-N
XLogP3.47
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate (CID 3547344) is ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2cccc3ccccc23)CC(=O)N1.
What is the InChIKey of ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The InChIKey is KURSWRSZBRPKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-25-19(24)12-26-20-17(11-21)16(10-18(23)22-20)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,2,10,12H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate has a molecular weight of 366.44 g/mol, XLogP of 3.47, 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-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 3547344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).