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

C21H24N2O6S — CID 660270

IUPACethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C21H24N2O6S/c1-4-27-15-10-8-7-9-13(15)17-14(11-22)20(30-12-16(24)28-5-2)23-19(25)18(17)21(26)29-6-3/h7-10,17-18H,4-6,12H2,1-3H3,(H,23,25)
InChIKeyYMOZHARHKKSQPT-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.51
Rot. Bonds9

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

ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 660270) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID660270
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C21H24N2O6S/c1-4-27-15-10-8-7-9-13(15)17-14(11-22)20(30-12-16(24)28-5-2)23-19(25)18(17)21(26)29-6-3/h7-10,17-18H,4-6,12H2,1-3H3,(H,23,25)
InChIKeyYMOZHARHKKSQPT-UHFFFAOYSA-N
XLogP2.51
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2876431
6-ethylsulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120798
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
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2908155
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 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 660270) is ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C(=O)OCC)C(=O)N1.
What is the InChIKey of ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is YMOZHARHKKSQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-4-27-15-10-8-7-9-13(15)17-14(11-22)20(30-12-16(24)28-5-2)23-19(25)18(17)21(26)29-6-3/h7-10,17-18H,4-6,12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 660270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).