4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C16H18N2O3S — CID 646545

IUPAC4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1
InChIInChI=1S/C16H18N2O3S/c1-4-22-16-12(9-17)11(8-15(19)18-16)10-5-6-13(20-2)14(7-10)21-3/h5-7,11H,4,8H2,1-3H3,(H,18,19)
InChIKeyVRHRTIGJQZCFEL-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.80
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 646545) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID646545
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1
InChIInChI=1S/C16H18N2O3S/c1-4-22-16-12(9-17)11(8-15(19)18-16)10-5-6-13(20-2)14(7-10)21-3/h5-7,11H,4,8H2,1-3H3,(H,18,19)
InChIKeyVRHRTIGJQZCFEL-UHFFFAOYSA-N
XLogP2.80
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Hydroxy-3-methoxyphenyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3840867
4-(2-Methoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 647165
Butyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 659977
Propyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 659987
2-(Ethylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120798
4-(2,5-Dimethoxyphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120898
2-Allylsulfanyl-4-(3-bromo-4-hydroxy-5-methoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 654554
methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 664434
4-(3-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2854623
4-(2,5-Dimethoxyphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2855252
4-(4-Ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2855874
Methyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate
CID 2908208

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 646545) is 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is VRHRTIGJQZCFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-22-16-12(9-17)11(8-15(19)18-16)10-5-6-13(20-2)14(7-10)21-3/h5-7,11H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).