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

C14H10N2O3S — CID 70494948

IUPAC6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1
InChIInChI=1S/C14H10N2O3S/c1-8-10(5-9(7-15)14(19)16-8)11(17)6-12(18)13-3-2-4-20-13/h2-5H,6H2,1H3,(H,16,19)
InChIKeyVIYIHJMEAQPCCJ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.07
Rot. Bonds4

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

6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile (PubChem CID 70494948) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
PubChem CID70494948
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1
InChIInChI=1S/C14H10N2O3S/c1-8-10(5-9(7-15)14(19)16-8)11(17)6-12(18)13-3-2-4-20-13/h2-5H,6H2,1H3,(H,16,19)
InChIKeyVIYIHJMEAQPCCJ-UHFFFAOYSA-N
XLogP2.07
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.07
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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Related Compounds

3-(dimethylamino)-5-ethyl-6-methyl-4-(thiophene-2-carbonyl)-1H-pyridin-2-one
CID 486994
2-{[5-Acetyl-3-cyano-6-methyl-4-(2-thienyl)-1,4-dihydro-2-pyridinyl]thio}acetamide
CID 2862283
Pyridine-3-carbonitrile, 1,2-dihydro-5-acetyl-6-methyl-4-(2-thienyl)-2-thioxo-
CID 2746692
3-amino-5-ethyl-6-methyl-4-(thiophene-2-carbonyl)-1H-pyridin-2-one
CID 486993
(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile
CID 135083611
2-oxo-5-(thiophene-2-carbonyl)-4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 8005712
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-carbonitrile
CID 11593943
6-methyl-5-(2-thienylcarbonyl)-2(1H)-pyridinone
CID 13560738
6-[(E)-2-(dimethylamino)ethenyl]-5-(thiophene-2-carbonyl)-1H-pyridin-2-one
CID 13560739
2-Oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
CID 14417805
6-ethyl-2-oxo-5-(thiophene-2-carbonyl)-1H-pyridine-3-carbonitrile
CID 15294777
6-Methyl-2-oxo-5-(thiophene-2-carbonyl)-1,2-dihydropyridine-3-carbonitrile
CID 20212815

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile (CID 70494948) is 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)cc1C(=O)CC(=O)c1cccs1.
What is the InChIKey of 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
The InChIKey is VIYIHJMEAQPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-8-10(5-9(7-15)14(19)16-8)11(17)6-12(18)13-3-2-4-20-13/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-5-(3-oxo-3-thiophen-2-ylpropanoyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70494948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).