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

C16H16N2O2S — CID 649763

IUPAC4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
InChIInChI=1S/C16H16N2O2S/c1-3-7-21-16-14(10-17)13(9-15(19)18-16)11-5-4-6-12(8-11)20-2/h3-6,8,13H,1,7,9H2,2H3,(H,18,19)
InChIKeyJBLFBTHCFDQUOD-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.95
Rot. Bonds5

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

4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 649763) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID649763
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
InChIInChI=1S/C16H16N2O2S/c1-3-7-21-16-14(10-17)13(9-15(19)18-16)11-5-4-6-12(8-11)20-2/h3-6,8,13H,1,7,9H2,2H3,(H,18,19)
InChIKeyJBLFBTHCFDQUOD-UHFFFAOYSA-N
XLogP2.95
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.95
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-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 649763) is 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is JBLFBTHCFDQUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-7-21-16-14(10-17)13(9-15(19)18-16)11-5-4-6-12(8-11)20-2/h3-6,8,13H,1,7,9H2,2H3,(H,18,19).
What are the key properties of 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 649763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).