2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C21H19N3O6S — CID 24523725

IUPAC2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)NC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H19N3O6S/c1-29-16-7-4-14(5-8-16)18-11-15(24(27)28)6-9-19(18)30-13-20(25)23-21(26)22-12-17-3-2-10-31-17/h2-11H,12-13H2,1H3,(H2,22,23,25,26)
InChIKeyOYKHMBHZHWNDIN-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.74
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 24523725) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
PubChem CID24523725
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)NC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H19N3O6S/c1-29-16-7-4-14(5-8-16)18-11-15(24(27)28)6-9-19(18)30-13-20(25)23-21(26)22-12-17-3-2-10-31-17/h2-11H,12-13H2,1H3,(H2,22,23,25,26)
InChIKeyOYKHMBHZHWNDIN-UHFFFAOYSA-N
XLogP3.74
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700712
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 18208967
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24682256
2-(2-formyl-4-nitrophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951874
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 24523725) is 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)NC(=O)NCc2cccs2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The InChIKey is OYKHMBHZHWNDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-29-16-7-4-14(5-8-16)18-11-15(24(27)28)6-9-19(18)30-13-20(25)23-21(26)22-12-17-3-2-10-31-17/h2-11H,12-13H2,1H3,(H2,22,23,25,26).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 24523725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).