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

C16H16N2O5S — CID 8947367

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-11-4-2-6-13(15(11)18(21)22)16(20)23-10-14(19)17-8-7-12-5-3-9-24-12/h2-6,9H,7-8,10H2,1H3,(H,17,19)
InChIKeyIAILXFSMCOBHML-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.48
Rot. Bonds7

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate (PubChem CID 8947367) 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-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
PubChem CID8947367
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-11-4-2-6-13(15(11)18(21)22)16(20)23-10-14(19)17-8-7-12-5-3-9-24-12/h2-6,9H,7-8,10H2,1H3,(H,17,19)
InChIKeyIAILXFSMCOBHML-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-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
2-(2,6-dimethylphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770102
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16562405
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate (CID 8947367) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is IAILXFSMCOBHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-4-2-6-13(15(11)18(21)22)16(20)23-10-14(19)17-8-7-12-5-3-9-24-12/h2-6,9H,7-8,10H2,1H3,(H,17,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-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-2-nitrobenzoate is sourced from PubChem (CID 8947367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).