[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C17H16FN3O6S — CID 46695161

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H16FN3O6S/c1-10(22)19-13(15-3-2-6-28-15)8-17(24)27-9-16(23)20-11-4-5-12(18)14(7-11)21(25)26/h2-7,13H,8-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUWQZMAKUSYGVAM-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.54
Rot. Bonds8

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46695161) has the molecular formula C17H16FN3O6S and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID46695161
Molecular FormulaC17H16FN3O6S
Molecular Weight409.40 g/mol
Exact Mass409.07
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H16FN3O6S/c1-10(22)19-13(15-3-2-6-28-15)8-17(24)27-9-16(23)20-11-4-5-12(18)14(7-11)21(25)26/h2-7,13H,8-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUWQZMAKUSYGVAM-UHFFFAOYSA-N
XLogP2.54
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.54
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46508205
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695206
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
2-(4-fluoro-3-nitroanilino)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 31667761
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46601070
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 55508832
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 55323709
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46695161) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is UWQZMAKUSYGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O6S/c1-10(22)19-13(15-3-2-6-28-15)8-17(24)27-9-16(23)20-11-4-5-12(18)14(7-11)21(25)26/h2-7,13H,8-9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 409.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46695161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).