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

C19H20N2O5S — CID 661106

IUPACethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-3-26-18(24)8-12(22)11-27-19-15(10-20)14(9-17(23)21-19)13-6-4-5-7-16(13)25-2/h4-7,14H,3,8-9,11H2,1-2H3,(H,21,23)
InChIKeyDSILYYSWCZECAP-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.29
Rot. Bonds8

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

ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate (PubChem CID 661106) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate
PubChem CID661106
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-3-26-18(24)8-12(22)11-27-19-15(10-20)14(9-17(23)21-19)13-6-4-5-7-16(13)25-2/h4-7,14H,3,8-9,11H2,1-2H3,(H,21,23)
InChIKeyDSILYYSWCZECAP-UHFFFAOYSA-N
XLogP2.29
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate 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
4-(2,5-Dimethoxyphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120898
9-Oxo-7-{[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]sulfanyl}-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 658003
Ethyl 5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-(2-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 660270
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate (CID 661106) is ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1.
What is the InChIKey of ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is DSILYYSWCZECAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-26-18(24)8-12(22)11-27-19-15(10-20)14(9-17(23)21-19)13-6-4-5-7-16(13)25-2/h4-7,14H,3,8-9,11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 388.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 661106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).