1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile

C14H14N2OS — CID 69439675

IUPAC1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2cccs2)c(C#N)c1=O
InChIInChI=1S/C14H14N2OS/c1-2-3-7-16-8-6-11(12(10-15)14(16)17)13-5-4-9-18-13/h4-6,8-9H,2-3,7H2,1H3
InChIKeySIPJKTMDINXYJA-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.25
Rot. Bonds4

About 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile

1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 69439675) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID69439675
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2cccs2)c(C#N)c1=O
InChIInChI=1S/C14H14N2OS/c1-2-3-7-16-8-6-11(12(10-15)14(16)17)13-5-4-9-18-13/h4-6,8-9H,2-3,7H2,1H3
InChIKeySIPJKTMDINXYJA-UHFFFAOYSA-N
XLogP3.25
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile (CID 69439675) is 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile is CCCCn1ccc(-c2cccs2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is SIPJKTMDINXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-3-7-16-8-6-11(12(10-15)14(16)17)13-5-4-9-18-13/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile?
1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 69439675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).