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

C17H18N2O2S — CID 2855874

IUPAC4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1
InChIInChI=1S/C17H18N2O2S/c1-3-9-22-17-15(11-18)14(10-16(20)19-17)12-5-7-13(8-6-12)21-4-2/h3,5-8,14H,1,4,9-10H2,2H3,(H,19,20)
InChIKeyFTQSOXVRBMCMEO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.34
Rot. Bonds6

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

4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2855874) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2855874
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1
InChIInChI=1S/C17H18N2O2S/c1-3-9-22-17-15(11-18)14(10-16(20)19-17)12-5-7-13(8-6-12)21-4-2/h3,5-8,14H,1,4,9-10H2,2H3,(H,19,20)
InChIKeyFTQSOXVRBMCMEO-UHFFFAOYSA-N
XLogP3.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2855874) is 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is FTQSOXVRBMCMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-9-22-17-15(11-18)14(10-16(20)19-17)12-5-7-13(8-6-12)21-4-2/h3,5-8,14H,1,4,9-10H2,2H3,(H,19,20).
What are the key properties of 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2855874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).