6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile

C19H15ClN2O2S — CID 19657017

IUPAC6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCSc1oc(C)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C19H15ClN2O2S/c1-3-25-19-15(8-11(2)24-19)14-9-17(22-18(23)16(14)10-21)12-4-6-13(20)7-5-12/h4-9H,3H2,1-2H3,(H,22,23)
InChIKeyKMGBBIJCWKNHRL-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.25
Rot. Bonds4

About 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile

6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19657017) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19657017
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCSc1oc(C)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C19H15ClN2O2S/c1-3-25-19-15(8-11(2)24-19)14-9-17(22-18(23)16(14)10-21)12-4-6-13(20)7-5-12/h4-9H,3H2,1-2H3,(H,22,23)
InChIKeyKMGBBIJCWKNHRL-UHFFFAOYSA-N
XLogP5.25
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19657017) is 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile is CCSc1oc(C)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is KMGBBIJCWKNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-3-25-19-15(8-11(2)24-19)14-9-17(22-18(23)16(14)10-21)12-4-6-13(20)7-5-12/h4-9H,3H2,1-2H3,(H,22,23).
What are the key properties of 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 370.86 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19657017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).