1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile

C25H20N2O2S — CID 54612882

IUPAC1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCCc1ccccc1-n1c(-c2cccs2)cc(-c2ccc(OC)cc2)c(C#N)c1=O
InChIInChI=1S/C25H20N2O2S/c1-3-17-7-4-5-8-22(17)27-23(24-9-6-14-30-24)15-20(21(16-26)25(27)28)18-10-12-19(29-2)13-11-18/h4-15H,3H2,1-2H3
InChIKeyRFBFYETYWKUVPC-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.68
Rot. Bonds5

About 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile

1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 54612882) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID54612882
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCCc1ccccc1-n1c(-c2cccs2)cc(-c2ccc(OC)cc2)c(C#N)c1=O
InChIInChI=1S/C25H20N2O2S/c1-3-17-7-4-5-8-22(17)27-23(24-9-6-14-30-24)15-20(21(16-26)25(27)28)18-10-12-19(29-2)13-11-18/h4-15H,3H2,1-2H3
InChIKeyRFBFYETYWKUVPC-UHFFFAOYSA-N
XLogP5.68
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile (CID 54612882) is 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile is CCc1ccccc1-n1c(-c2cccs2)cc(-c2ccc(OC)cc2)c(C#N)c1=O.
What is the InChIKey of 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is RFBFYETYWKUVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-3-17-7-4-5-8-22(17)27-23(24-9-6-14-30-24)15-20(21(16-26)25(27)28)18-10-12-19(29-2)13-11-18/h4-15H,3H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 412.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 54612882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).