2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide

C16H16BrNO4S — CID 8951230

IUPAC2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc(Br)c(C=O)cc1OCC(=O)NCCc1cccs1
InChIInChI=1S/C16H16BrNO4S/c1-21-14-8-13(17)11(9-19)7-15(14)22-10-16(20)18-5-4-12-3-2-6-23-12/h2-3,6-9H,4-5,10H2,1H3,(H,18,20)
InChIKeyKJJDVTHDHWJXDS-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.07
Rot. Bonds8

About 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide

2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 8951230) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID8951230
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc(Br)c(C=O)cc1OCC(=O)NCCc1cccs1
InChIInChI=1S/C16H16BrNO4S/c1-21-14-8-13(17)11(9-19)7-15(14)22-10-16(20)18-5-4-12-3-2-6-23-12/h2-3,6-9H,4-5,10H2,1H3,(H,18,20)
InChIKeyKJJDVTHDHWJXDS-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7568704
2-(2-formyl-4-nitrophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951874
2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 8582246
2-(5-bromo-4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide
CID 1309651
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7568660
2-(2,6-dibromophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 47449504
(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 8582245
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-cyclopentylacetamide
CID 7568980
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8582263
2,4,5-trimethoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 32969473
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7568900

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide (CID 8951230) is 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide is COc1cc(Br)c(C=O)cc1OCC(=O)NCCc1cccs1.
What is the InChIKey of 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is KJJDVTHDHWJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-21-14-8-13(17)11(9-19)7-15(14)22-10-16(20)18-5-4-12-3-2-6-23-12/h2-3,6-9H,4-5,10H2,1H3,(H,18,20).
What are the key properties of 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide?
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 398.28 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 8951230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).