(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide

C17H15BrF2N2O2S — CID 24979077

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H15BrF2N2O2S/c1-2-22(16(24)9-7-11-6-8-14(18)25-11)10-15(23)21-17-12(19)4-3-5-13(17)20/h3-9H,2,10H2,1H3,(H,21,23)/b9-7+
InChIKeyKZMGRNIMIOOUMF-VQHVLOKHSA-N
MW429.29 g/mol
LogP4.29
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 24979077) has the molecular formula C17H15BrF2N2O2S and a molecular weight of 429.29 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID24979077
Molecular FormulaC17H15BrF2N2O2S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H15BrF2N2O2S/c1-2-22(16(24)9-7-11-6-8-14(18)25-11)10-15(23)21-17-12(19)4-3-5-13(17)20/h3-9H,2,10H2,1H3,(H,21,23)/b9-7+
InChIKeyKZMGRNIMIOOUMF-VQHVLOKHSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 24979077) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is KZMGRNIMIOOUMF-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15BrF2N2O2S/c1-2-22(16(24)9-7-11-6-8-14(18)25-11)10-15(23)21-17-12(19)4-3-5-13(17)20/h3-9H,2,10H2,1H3,(H,21,23)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 429.29 g/mol, XLogP of 4.29, 6 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-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 24979077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).