(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide

C18H19BrN2O2S — CID 24979387

IUPAC(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O2S/c1-2-21(13-17(22)20-12-16-7-4-10-24-16)18(23)9-8-14-5-3-6-15(19)11-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b9-8+
InChIKeyWALCQRMBRPQSFI-CMDGGOBGSA-N
MW407.33 g/mol
LogP3.69
Rot. Bonds7

About (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide (PubChem CID 24979387) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
PubChem CID24979387
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O2S/c1-2-21(13-17(22)20-12-16-7-4-10-24-16)18(23)9-8-14-5-3-6-15(19)11-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b9-8+
InChIKeyWALCQRMBRPQSFI-CMDGGOBGSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.69
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

(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892
3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
N-ethyl-2-naphthalen-1-yl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8960860
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,2-diphenylacetamide
CID 4782981
2-[ethyl-[2-(3-methylanilino)-2-oxoethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8905918
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
(E)-N-ethyl-3-(4-ethyl-3-hydroxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 122664040
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9H-xanthene-9-carboxamide
CID 4783938
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
2-[ethyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 9014733
2-(2-bromo-4-fluorophenoxy)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]propanamide
CID 43077619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide (CID 24979387) is (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide is CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The InChIKey is WALCQRMBRPQSFI-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-2-21(13-17(22)20-12-16-7-4-10-24-16)18(23)9-8-14-5-3-6-15(19)11-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b9-8+.
What are the key properties of (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide has a molecular weight of 407.33 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 24979387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).