1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

C14H12N2O2S — CID 171855025

IUPAC1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=Cc1ccc(C)s1
InChIInChI=1S/C14H12N2O2S/c1-8-4-5-10(19-8)6-11-9(2)12(7-15)14(18)16(3)13(11)17/h4-6H,1-3H3
InChIKeyKSCMFNLIUJXGQW-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.28
Rot. Bonds1

About 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 171855025) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID171855025
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=Cc1ccc(C)s1
InChIInChI=1S/C14H12N2O2S/c1-8-4-5-10(19-8)6-11-9(2)12(7-15)14(18)16(3)13(11)17/h4-6H,1-3H3
InChIKeyKSCMFNLIUJXGQW-UHFFFAOYSA-N
XLogP2.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 5714116
2-[3-Methyl-5-(5-methyl-thiophen-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-malononitrile
CID 72072601
(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 766169
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 2442430
(E)-2-cyano-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 5702305
(2Z)-2-cyano-2-[(5Z)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]acetamide
CID 5782263
(2E)-3-(5-methylthiophen-2-yl)-2-(morpholin-4-ylcarbonyl)prop-2-enenitrile
CID 6251361
2-cyano-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 72036067
2-(Pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 2806448
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-carbonitrile
CID 11593943
(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione
CID 58822019

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 171855025) is 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)C1=Cc1ccc(C)s1.
What is the InChIKey of 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KSCMFNLIUJXGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-8-4-5-10(19-8)6-11-9(2)12(7-15)14(18)16(3)13(11)17/h4-6H,1-3H3.
What are the key properties of 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 171855025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).