(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

C16H14BrFN2O2S — CID 9439327

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H14BrFN2O2S/c1-20(16(22)8-6-13-5-7-14(17)23-13)10-15(21)19-12-4-2-3-11(18)9-12/h2-9H,10H2,1H3,(H,19,21)/b8-6+
InChIKeyYVJRQBOVODLGJV-SOFGYWHQSA-N
MW397.27 g/mol
LogP3.76
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9439327) has the molecular formula C16H14BrFN2O2S and a molecular weight of 397.27 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9439327
Molecular FormulaC16H14BrFN2O2S
Molecular Weight397.27 g/mol
Exact Mass395.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H14BrFN2O2S/c1-20(16(22)8-6-13-5-7-14(17)23-13)10-15(21)19-12-4-2-3-11(18)9-12/h2-9H,10H2,1H3,(H,19,21)/b8-6+
InChIKeyYVJRQBOVODLGJV-SOFGYWHQSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-carboxamide
CID 1246592
N-(2-fluorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965775
5-Methyl-thiophene-2-carboxylic acid cyclopentylcarbamoylmethyl-(3-fluoro-phenyl)-amide
CID 1433196
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 2450658
N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
CID 2931346
N-[2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 24981530
N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25163761
N-(2,6-difluorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965451
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 24685979
5-Methyl-thiophene-2-carboxylic acid cyclopentylcarbamoylmethyl-(4-fluoro-phenyl)-amide
CID 1433194
(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 24979077
N-[2-(2-bromoanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 25163131

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9439327) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is YVJRQBOVODLGJV-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14BrFN2O2S/c1-20(16(22)8-6-13-5-7-14(17)23-13)10-15(21)19-12-4-2-3-11(18)9-12/h2-9H,10H2,1H3,(H,19,21)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 397.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9439327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).