[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate

C16H16N2O5S — CID 7604249

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-11-9-12(4-5-14(11)18(21)22)16(20)23-10-15(19)17-7-6-13-3-2-8-24-13/h2-5,8-9H,6-7,10H2,1H3,(H,17,19)
InChIKeyUJDQXSXTPLUBJS-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.48
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 7604249) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
PubChem CID7604249
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-11-9-12(4-5-14(11)18(21)22)16(20)23-10-15(19)17-7-6-13-3-2-8-24-13/h2-5,8-9H,6-7,10H2,1H3,(H,17,19)
InChIKeyUJDQXSXTPLUBJS-UHFFFAOYSA-N
XLogP2.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 28598905
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 8947367
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 33328996
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate (CID 7604249) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is UJDQXSXTPLUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-9-12(4-5-14(11)18(21)22)16(20)23-10-15(19)17-7-6-13-3-2-8-24-13/h2-5,8-9H,6-7,10H2,1H3,(H,17,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 348.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7604249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).