6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C14H14N2OS2 — CID 659340

IUPAC6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1
InChIInChI=1S/C14H14N2OS2/c1-9(2)7-19-14-12(6-15)11(5-13(17)16-14)10-3-4-18-8-10/h3-4,8,11H,1,5,7H2,2H3,(H,16,17)
InChIKeyJBMZOLKAGPGZGN-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.40
Rot. Bonds4

About 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 659340) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID659340
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1
InChIInChI=1S/C14H14N2OS2/c1-9(2)7-19-14-12(6-15)11(5-13(17)16-14)10-3-4-18-8-10/h3-4,8,11H,1,5,7H2,2H3,(H,16,17)
InChIKeyJBMZOLKAGPGZGN-UHFFFAOYSA-N
XLogP3.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.40
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 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 659340) is 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=C(C)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1.
What is the InChIKey of 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is JBMZOLKAGPGZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-9(2)7-19-14-12(6-15)11(5-13(17)16-14)10-3-4-18-8-10/h3-4,8,11H,1,5,7H2,2H3,(H,16,17).
What are the key properties of 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enylsulfanyl)-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 659340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).