ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C19H21N3O5S — CID 2908155

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC
InChIInChI=1S/C19H21N3O5S/c1-3-26-13-8-6-5-7-11(13)15-12(9-20)18(28-10-14(21)23)22-17(24)16(15)19(25)27-4-2/h5-8,15-16H,3-4,10H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyWBLNACKCVLIIFL-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.43
Rot. Bonds8

About ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2908155) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2908155
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC
InChIInChI=1S/C19H21N3O5S/c1-3-26-13-8-6-5-7-11(13)15-12(9-20)18(28-10-14(21)23)22-17(24)16(15)19(25)27-4-2/h5-8,15-16H,3-4,10H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyWBLNACKCVLIIFL-UHFFFAOYSA-N
XLogP1.43
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl {[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 646814
4-(2-Methoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 647165
methyl 5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2876431
6-ethylsulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120798
Ethyl 5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-(2-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 660270
Ethyl 4-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-3-oxobutanoate
CID 661106
4-(2,5-Dimethoxyphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2855252
4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855874
4-(2-Ethoxyphenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2997753
Methyl {[3-cyano-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120891
Butyl {[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]thio}acetate
CID 3236609
6-(Allylthio)-4-(2-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 647316

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2908155) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is WBLNACKCVLIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-26-13-8-6-5-7-11(13)15-12(9-20)18(28-10-14(21)23)22-17(24)16(15)19(25)27-4-2/h5-8,15-16H,3-4,10H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2908155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).