4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

C21H20N2OS — CID 19657131

IUPAC4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)s1
InChIInChI=1S/C21H20N2OS/c1-13-5-10-19(25-13)18-11-16(17(12-22)20(24)23-18)14-6-8-15(9-7-14)21(2,3)4/h5-11H,1-4H3,(H,23,24)
InChIKeyMCWPMQNWYQDEFM-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.25
Rot. Bonds2

About 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19657131) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19657131
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)s1
InChIInChI=1S/C21H20N2OS/c1-13-5-10-19(25-13)18-11-16(17(12-22)20(24)23-18)14-6-8-15(9-7-14)21(2,3)4/h5-11H,1-4H3,(H,23,24)
InChIKeyMCWPMQNWYQDEFM-UHFFFAOYSA-N
XLogP5.25
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19657131) is 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)s1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is MCWPMQNWYQDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-13-5-10-19(25-13)18-11-16(17(12-22)20(24)23-18)14-6-8-15(9-7-14)21(2,3)4/h5-11H,1-4H3,(H,23,24).
What are the key properties of 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).