[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C22H17BrFNO3S — CID 5134916

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)c(Br)c1
InChIInChI=1S/C22H17BrFNO3S/c1-14-4-9-19(18(23)11-14)25-21(26)13-28-22(27)17(20-3-2-10-29-20)12-15-5-7-16(24)8-6-15/h2-12H,13H2,1H3,(H,25,26)
InChIKeyMNPDZMMINZQUDP-UHFFFAOYSA-N
MW474.35 g/mol
LogP5.68
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 5134916) has the molecular formula C22H17BrFNO3S and a molecular weight of 474.35 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID5134916
Molecular FormulaC22H17BrFNO3S
Molecular Weight474.35 g/mol
Exact Mass473.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)c(Br)c1
InChIInChI=1S/C22H17BrFNO3S/c1-14-4-9-19(18(23)11-14)25-21(26)13-28-22(27)17(20-3-2-10-29-20)12-15-5-7-16(24)8-6-15/h2-12H,13H2,1H3,(H,25,26)
InChIKeyMNPDZMMINZQUDP-UHFFFAOYSA-N
XLogP5.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 43031578
N-(2-bromo-4-fluorophenyl)thiophene-2-carboxamide
CID 28938543

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 5134916) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is MNPDZMMINZQUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO3S/c1-14-4-9-19(18(23)11-14)25-21(26)13-28-22(27)17(20-3-2-10-29-20)12-15-5-7-16(24)8-6-15/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 474.35 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 5134916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).