2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide

C16H14N2O3S — CID 4504662

IUPAC2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)C(C#N)=Cc2cccs2)c1
InChIInChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)14(9-12)18-16(19)11(10-17)8-13-4-3-7-22-13/h3-9H,1-2H3,(H,18,19)
InChIKeyUHDLLPBVFDBBPM-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.31
Rot. Bonds5

About 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide

2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 4504662) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID4504662
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)C(C#N)=Cc2cccs2)c1
InChIInChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)14(9-12)18-16(19)11(10-17)8-13-4-3-7-22-13/h3-9H,1-2H3,(H,18,19)
InChIKeyUHDLLPBVFDBBPM-UHFFFAOYSA-N
XLogP3.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.31
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'}

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Related Compounds

N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171872
(E)-2-cyano-N-(2-iodophenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171871
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108850272
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-morpholin-4-ylprop-2-enamide
CID 108850336
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide (CID 4504662) is 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide is COc1ccc(OC)c(NC(=O)C(C#N)=Cc2cccs2)c1.
What is the InChIKey of 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UHDLLPBVFDBBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)14(9-12)18-16(19)11(10-17)8-13-4-3-7-22-13/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide?
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 314.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4504662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).