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

C16H16N2OS — CID 651895

IUPAC4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIInChI=1S/C16H16N2OS/c1-3-8-20-16-14(10-17)13(9-15(19)18-16)12-7-5-4-6-11(12)2/h3-7,13H,1,8-9H2,2H3,(H,18,19)
InChIKeyPENALIYHZDHUQQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.25
Rot. Bonds4

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

4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 651895) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID651895
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIInChI=1S/C16H16N2OS/c1-3-8-20-16-14(10-17)13(9-15(19)18-16)12-7-5-4-6-11(12)2/h3-7,13H,1,8-9H2,2H3,(H,18,19)
InChIKeyPENALIYHZDHUQQ-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 651895) is 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1.
What is the InChIKey of 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is PENALIYHZDHUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-3-8-20-16-14(10-17)13(9-15(19)18-16)12-7-5-4-6-11(12)2/h3-7,13H,1,8-9H2,2H3,(H,18,19).
What are the key properties of 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 651895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).