2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile

C23H14N2O2S — CID 87455712

IUPAC2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccsc2C=O)cc(-n2ccccc2=O)c1
InChIInChI=1S/C23H14N2O2S/c24-14-16-5-1-2-6-20(16)17-11-18(21-8-10-28-22(21)15-26)13-19(12-17)25-9-4-3-7-23(25)27/h1-13,15H
InChIKeyMRGGJQSMCPYKMM-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.92
Rot. Bonds4

About 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile

2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile (PubChem CID 87455712) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile
PubChem CID87455712
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccsc2C=O)cc(-n2ccccc2=O)c1
InChIInChI=1S/C23H14N2O2S/c24-14-16-5-1-2-6-20(16)17-11-18(21-8-10-28-22(21)15-26)13-19(12-17)25-9-4-3-7-23(25)27/h1-13,15H
InChIKeyMRGGJQSMCPYKMM-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-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile (CID 87455712) is 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccsc2C=O)cc(-n2ccccc2=O)c1.
What is the InChIKey of 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The InChIKey is MRGGJQSMCPYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c24-14-16-5-1-2-6-20(16)17-11-18(21-8-10-28-22(21)15-26)13-19(12-17)25-9-4-3-7-23(25)27/h1-13,15H.
What are the key properties of 2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
2-[3-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]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-(2-formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 87455712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).