6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile

C15H12N2O3S — CID 70493219

IUPAC6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1
InChIInChI=1S/C15H12N2O3S/c1-2-11-10(6-9(8-16)15(20)17-11)12(18)7-13(19)14-4-3-5-21-14/h3-6H,2,7H2,1H3,(H,17,20)
InChIKeyZRNRYWDKELBJIZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.33
Rot. Bonds5

About 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile

6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile (PubChem CID 70493219) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
PubChem CID70493219
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1
InChIInChI=1S/C15H12N2O3S/c1-2-11-10(6-9(8-16)15(20)17-11)12(18)7-13(19)14-4-3-5-21-14/h3-6H,2,7H2,1H3,(H,17,20)
InChIKeyZRNRYWDKELBJIZ-UHFFFAOYSA-N
XLogP2.33
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile (CID 70493219) is 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile is CCc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1.
What is the InChIKey of 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The InChIKey is ZRNRYWDKELBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-11-10(6-9(8-16)15(20)17-11)12(18)7-13(19)14-4-3-5-21-14/h3-6H,2,7H2,1H3,(H,17,20).
What are the key properties of 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70493219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).