1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile

C15H16N2OS — CID 58966937

IUPAC1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2cccs2)c(C#N)c1=O
InChIInChI=1S/C15H16N2OS/c1-11(2)5-7-17-8-6-12(13(10-16)15(17)18)14-4-3-9-19-14/h3-4,6,8-9,11H,5,7H2,1-2H3
InChIKeyQJOJNEAXCANYRO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.49
Rot. Bonds4

About 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 58966937) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID58966937
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2cccs2)c(C#N)c1=O
InChIInChI=1S/C15H16N2OS/c1-11(2)5-7-17-8-6-12(13(10-16)15(17)18)14-4-3-9-19-14/h3-4,6,8-9,11H,5,7H2,1-2H3
InChIKeyQJOJNEAXCANYRO-UHFFFAOYSA-N
XLogP3.49
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile (CID 58966937) is 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile is CC(C)CCn1ccc(-c2cccs2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is QJOJNEAXCANYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11(2)5-7-17-8-6-12(13(10-16)15(17)18)14-4-3-9-19-14/h3-4,6,8-9,11H,5,7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 58966937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).