6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C18H16N2O2S — CID 2855537

IUPAC6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)o1
InChIInChI=1S/C18H16N2O2S/c1-12-7-8-16(22-12)14-9-17(21)20-18(15(14)10-19)23-11-13-5-3-2-4-6-13/h2-8,14H,9,11H2,1H3,(H,20,21)
InChIKeyJFXGELUMKVQUQU-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.86
Rot. Bonds4

About 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2855537) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2855537
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)o1
InChIInChI=1S/C18H16N2O2S/c1-12-7-8-16(22-12)14-9-17(21)20-18(15(14)10-19)23-11-13-5-3-2-4-6-13/h2-8,14H,9,11H2,1H3,(H,20,21)
InChIKeyJFXGELUMKVQUQU-UHFFFAOYSA-N
XLogP3.86
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2855537) is 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)o1.
What is the InChIKey of 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is JFXGELUMKVQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-7-8-16(22-12)14-9-17(21)20-18(15(14)10-19)23-11-13-5-3-2-4-6-13/h2-8,14H,9,11H2,1H3,(H,20,21).
What are the key properties of 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2855537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).