2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile

C15H16N2OS — CID 82516724

IUPAC2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
SMILESCCCCn1c(-c2cccs2)ccc(CC#N)c1=O
InChIInChI=1S/C15H16N2OS/c1-2-3-10-17-13(14-5-4-11-19-14)7-6-12(8-9-16)15(17)18/h4-7,11H,2-3,8,10H2,1H3
InChIKeyPYULSZWHTXXKID-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.44
Rot. Bonds5

About 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile

2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile (PubChem CID 82516724) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
PubChem CID82516724
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
SMILESCCCCn1c(-c2cccs2)ccc(CC#N)c1=O
InChIInChI=1S/C15H16N2OS/c1-2-3-10-17-13(14-5-4-11-19-14)7-6-12(8-9-16)15(17)18/h4-7,11H,2-3,8,10H2,1H3
InChIKeyPYULSZWHTXXKID-UHFFFAOYSA-N
XLogP3.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile (CID 82516724) is 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile is CCCCn1c(-c2cccs2)ccc(CC#N)c1=O.
What is the InChIKey of 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile?
The InChIKey is PYULSZWHTXXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-2-3-10-17-13(14-5-4-11-19-14)7-6-12(8-9-16)15(17)18/h4-7,11H,2-3,8,10H2,1H3.
What are the key properties of 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile?
2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 82516724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).