[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C24H21FN2O4S — CID 29407018

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-27(2)23(29)17-7-11-19(12-8-17)26-22(28)15-31-24(30)20(21-4-3-13-32-21)14-16-5-9-18(25)10-6-16/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyMXYMNJNEUBYSKY-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.31
Rot. Bonds7

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 29407018) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID29407018
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-27(2)23(29)17-7-11-19(12-8-17)26-22(28)15-31-24(30)20(21-4-3-13-32-21)14-16-5-9-18(25)10-6-16/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyMXYMNJNEUBYSKY-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 43031578
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 4164527
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (Z)-3-phenyl-2-thiophen-2-ylprop-2-enoate
CID 30993359
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663906

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 29407018) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is MXYMNJNEUBYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-27(2)23(29)17-7-11-19(12-8-17)26-22(28)15-31-24(30)20(21-4-3-13-32-21)14-16-5-9-18(25)10-6-16/h3-14H,15H2,1-2H3,(H,26,28).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 452.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 29407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).