[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C24H19FN2O3S — CID 2431516

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)c1ccccc1
InChIInChI=1S/C24H19FN2O3S/c25-19-11-9-18(10-12-19)16-21(22-8-4-15-31-22)24(29)30-17-23(28)27(14-5-13-26)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2/b21-16+
InChIKeyXPADRKWFPKRWFN-LTGZKZEYSA-N
MW434.49 g/mol
LogP4.92
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 2431516) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID2431516
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)c1ccccc1
InChIInChI=1S/C24H19FN2O3S/c25-19-11-9-18(10-12-19)16-21(22-8-4-15-31-22)24(29)30-17-23(28)27(14-5-13-26)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2/b21-16+
InChIKeyXPADRKWFPKRWFN-LTGZKZEYSA-N
XLogP4.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 4544599
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503738
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 43031578
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 2431516) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is N#CCCN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is XPADRKWFPKRWFN-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H19FN2O3S/c25-19-11-9-18(10-12-19)16-21(22-8-4-15-31-22)24(29)30-17-23(28)27(14-5-13-26)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2/b21-16+.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2431516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).