4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile

C17H12N2O2S — CID 44817527

IUPAC4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-13-4-2-11(3-5-13)14-8-16(12-6-7-22-10-12)19-17(20)15(14)9-18/h2-8,10H,1H3,(H,19,20)
InChIKeyXNKQTCJORUZTED-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.65
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile

4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile (PubChem CID 44817527) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile
PubChem CID44817527
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-13-4-2-11(3-5-13)14-8-16(12-6-7-22-10-12)19-17(20)15(14)9-18/h2-8,10H,1H3,(H,19,20)
InChIKeyXNKQTCJORUZTED-UHFFFAOYSA-N
XLogP3.65
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile (CID 44817527) is 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccsc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The InChIKey is XNKQTCJORUZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-13-4-2-11(3-5-13)14-8-16(12-6-7-22-10-12)19-17(20)15(14)9-18/h2-8,10H,1H3,(H,19,20).
What are the key properties of 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile?
4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxo-6-thiophen-3-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 44817527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).