2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide

C21H16BrNO3S — CID 2926395

IUPAC2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(C=CC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16BrNO3S/c22-16-6-10-18(11-7-16)26-14-21(25)23-17-8-3-15(4-9-17)5-12-19(24)20-2-1-13-27-20/h1-13H,14H2,(H,23,25)
InChIKeyJTQGBWOINHISMD-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.42
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide

2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide (PubChem CID 2926395) has the molecular formula C21H16BrNO3S and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide
PubChem CID2926395
Molecular FormulaC21H16BrNO3S
Molecular Weight442.33 g/mol
Exact Mass441.00
IUPAC Name2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(C=CC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16BrNO3S/c22-16-6-10-18(11-7-16)26-14-21(25)23-17-8-3-15(4-9-17)5-12-19(24)20-2-1-13-27-20/h1-13H,14H2,(H,23,25)
InChIKeyJTQGBWOINHISMD-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.42
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

3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
N-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 4146678
N-(4-bromophenyl)-2-(4-iodophenoxy)acetamide
CID 55027089
N-[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 7601232
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
N-(4-bromophenyl)-2-[(E)-1-thiophen-2-ylethylideneamino]oxyacetamide
CID 5452515
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-(4-bromophenyl)acetamide
CID 47118141
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1361282
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
2-(4-bromophenoxy)-N-(4-pyrimidin-2-yloxyphenyl)acetamide
CID 55834611

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide (CID 2926395) is 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide is O=C(COc1ccc(Br)cc1)Nc1ccc(C=CC(=O)c2cccs2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide?
The InChIKey is JTQGBWOINHISMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3S/c22-16-6-10-18(11-7-16)26-14-21(25)23-17-8-3-15(4-9-17)5-12-19(24)20-2-1-13-27-20/h1-13H,14H2,(H,23,25).
What are the key properties of 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide?
2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide has a molecular weight of 442.33 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]acetamide is sourced from PubChem (CID 2926395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).