[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate

C15H14N2O5S — CID 3303189

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-10(11-5-3-2-4-6-11)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyNHJYQKGRAJXZSA-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.69
Rot. Bonds6

About [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 3303189) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID3303189
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-10(11-5-3-2-4-6-11)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyNHJYQKGRAJXZSA-UHFFFAOYSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.69
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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7861193
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate (CID 3303189) is [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate is CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is NHJYQKGRAJXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-10(11-5-3-2-4-6-11)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 3303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).