ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C20H24N2O3S — CID 3239967

IUPACethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C20H24N2O3S/c1-4-6-11-26-19-15(12-21)16(14-10-8-7-9-13(14)3)17(18(23)22-19)20(24)25-5-2/h7-10,16-17H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyQLROYWKBPIURNS-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.66
Rot. Bonds7

About ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3239967) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3239967
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C20H24N2O3S/c1-4-6-11-26-19-15(12-21)16(14-10-8-7-9-13(14)3)17(18(23)22-19)20(24)25-5-2/h7-10,16-17H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyQLROYWKBPIURNS-UHFFFAOYSA-N
XLogP3.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-cyano-6-(methylsulfanyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 660054
propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 2854935
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2942179
Methyl 5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 659973
Methyl 4-(2-chlorophenyl)-5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2841174
Methyl ({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate
CID 3120906
Methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 648366
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 660745
Ethyl 5-cyano-4-(2-fluorophenyl)-6-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2909382
Methyl [(3-cyano-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridin-2-yl)sulfanyl]acetate
CID 2998283
Methyl 5-cyano-4-(2-fluorophenyl)-6-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 3239236
Ethyl {[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 2908903

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3239967) is ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1.
What is the InChIKey of ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is QLROYWKBPIURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-6-11-26-19-15(12-21)16(14-10-8-7-9-13(14)3)17(18(23)22-19)20(24)25-5-2/h7-10,16-17H,4-6,11H2,1-3H3,(H,22,23).
What are the key properties of ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butylsulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3239967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).