2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile

C23H14N2O2S — CID 87555793

IUPAC2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-n1cccc(-c2cccc(-c3ccsc3C=O)c2)c1=O
InChIInChI=1S/C23H14N2O2S/c24-14-18-5-1-2-9-21(18)25-11-4-8-20(23(25)27)17-7-3-6-16(13-17)19-10-12-28-22(19)15-26/h1-13,15H
InChIKeyLZIYNNMCZIRUNT-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.92
Rot. Bonds4

About 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile

2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile (PubChem CID 87555793) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile
PubChem CID87555793
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-n1cccc(-c2cccc(-c3ccsc3C=O)c2)c1=O
InChIInChI=1S/C23H14N2O2S/c24-14-18-5-1-2-9-21(18)25-11-4-8-20(23(25)27)17-7-3-6-16(13-17)19-10-12-28-22(19)15-26/h1-13,15H
InChIKeyLZIYNNMCZIRUNT-UHFFFAOYSA-N
XLogP4.92
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile?
The IUPAC name of 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile (CID 87555793) is 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile?
The canonical SMILES for 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile is N#Cc1ccccc1-n1cccc(-c2cccc(-c3ccsc3C=O)c2)c1=O.
What is the InChIKey of 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile?
The InChIKey is LZIYNNMCZIRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c24-14-18-5-1-2-9-21(18)25-11-4-8-20(23(25)27)17-7-3-6-16(13-17)19-10-12-28-22(19)15-26/h1-13,15H.
What are the key properties of 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile?
2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile has a molecular weight of 382.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile is sourced from PubChem (CID 87555793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).