4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile

C18H17N3O2S — CID 647316

IUPAC4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C18H17N3O2S/c1-3-9-24-18-14(11-20)16(13(10-19)17(22)21-18)12-7-5-6-8-15(12)23-4-2/h3,5-8,13,16H,1,4,9H2,2H3,(H,21,22)
InChIKeyIBUQJZKOGSOOCN-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.09
Rot. Bonds6

About 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile

4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (PubChem CID 647316) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
PubChem CID647316
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C18H17N3O2S/c1-3-9-24-18-14(11-20)16(13(10-19)17(22)21-18)12-7-5-6-8-15(12)23-4-2/h3,5-8,13,16H,1,4,9H2,2H3,(H,21,22)
InChIKeyIBUQJZKOGSOOCN-UHFFFAOYSA-N
XLogP3.09
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (CID 647316) is 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is C=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1.
What is the InChIKey of 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is IBUQJZKOGSOOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-9-24-18-14(11-20)16(13(10-19)17(22)21-18)12-7-5-6-8-15(12)23-4-2/h3,5-8,13,16H,1,4,9H2,2H3,(H,21,22).
What are the key properties of 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 339.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 647316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).