4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile

C16H12N2OS — CID 166854907

IUPAC4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(N3CCC=CC3=O)cc2)cs1
InChIInChI=1S/C16H12N2OS/c17-10-15-9-13(11-20-15)12-4-6-14(7-5-12)18-8-2-1-3-16(18)19/h1,3-7,9,11H,2,8H2
InChIKeyAKWMQUDIZAATTQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.58
Rot. Bonds2

About 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile

4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile (PubChem CID 166854907) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile
PubChem CID166854907
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(N3CCC=CC3=O)cc2)cs1
InChIInChI=1S/C16H12N2OS/c17-10-15-9-13(11-20-15)12-4-6-14(7-5-12)18-8-2-1-3-16(18)19/h1,3-7,9,11H,2,8H2
InChIKeyAKWMQUDIZAATTQ-UHFFFAOYSA-N
XLogP3.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile?
The IUPAC name of 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile (CID 166854907) is 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile is N#Cc1cc(-c2ccc(N3CCC=CC3=O)cc2)cs1.
What is the InChIKey of 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile?
The InChIKey is AKWMQUDIZAATTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-10-15-9-13(11-20-15)12-4-6-14(7-5-12)18-8-2-1-3-16(18)19/h1,3-7,9,11H,2,8H2.
What are the key properties of 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile?
4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-oxo-2,3-dihydropyridin-1-yl)phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 166854907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).