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

C18H20N2OS — CID 3846477

IUPAC2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C18H20N2OS/c1-4-9-22-18-16(11-19)15(10-17(21)20-18)14-7-5-13(6-8-14)12(2)3/h4-8,12,15H,1,9-10H2,2-3H3,(H,20,21)
InChIKeyCBJHBEYCBQVFEG-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.07
Rot. Bonds5

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

2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3846477) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3846477
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C18H20N2OS/c1-4-9-22-18-16(11-19)15(10-17(21)20-18)14-7-5-13(6-8-14)12(2)3/h4-8,12,15H,1,9-10H2,2-3H3,(H,20,21)
InChIKeyCBJHBEYCBQVFEG-UHFFFAOYSA-N
XLogP4.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.07
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 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3846477) is 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1.
What is the InChIKey of 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is CBJHBEYCBQVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-4-9-22-18-16(11-19)15(10-17(21)20-18)14-7-5-13(6-8-14)12(2)3/h4-8,12,15H,1,9-10H2,2-3H3,(H,20,21).
What are the key properties of 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 312.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3846477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).