2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide

C15H11N3O3S — CID 4983870

IUPAC2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3S/c1-10-4-5-13(14(7-10)18(20)21)17-15(19)11(9-16)8-12-3-2-6-22-12/h2-8H,1H3,(H,17,19)
InChIKeyGQYMYOBWCAECJR-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.51
Rot. Bonds4

About 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide

2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 4983870) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID4983870
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3S/c1-10-4-5-13(14(7-10)18(20)21)17-15(19)11(9-16)8-12-3-2-6-22-12/h2-8H,1H3,(H,17,19)
InChIKeyGQYMYOBWCAECJR-UHFFFAOYSA-N
XLogP3.51
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide 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

2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3686418
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
(E)-2-cyano-N-(2-iodophenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171871
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863705
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3950428
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662
(Z)-N-(4-methoxy-2-nitrophenyl)-2,3-dithiophen-2-ylprop-2-enamide
CID 6175146
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide (CID 4983870) is 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GQYMYOBWCAECJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-10-4-5-13(14(7-10)18(20)21)17-15(19)11(9-16)8-12-3-2-6-22-12/h2-8H,1H3,(H,17,19).
What are the key properties of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4983870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).