[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate

C19H14N2O6S — CID 9364395

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C19H14N2O6S/c22-17(12-26-19(23)16-10-11-18(28-16)21(24)25)20-14-8-4-5-9-15(14)27-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22)
InChIKeyNHUWKMVBCJVCLQ-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.24
Rot. Bonds7

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

[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 9364395) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID9364395
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C19H14N2O6S/c22-17(12-26-19(23)16-10-11-18(28-16)21(24)25)20-14-8-4-5-9-15(14)27-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22)
InChIKeyNHUWKMVBCJVCLQ-UHFFFAOYSA-N
XLogP4.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
CID 8765931
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
CID 46428948
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
cis-[2-oxo-2-(2-phenoxyanilino)ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2355096
2-(5-fluoro-2-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 2690910
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate (CID 9364395) is [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is NHUWKMVBCJVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S/c22-17(12-26-19(23)16-10-11-18(28-16)21(24)25)20-14-8-4-5-9-15(14)27-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).