[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate

C19H14N2O5S — CID 2612182

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14N2O5S/c22-17(12-26-19(23)16-10-11-18(27-16)21(24)25)20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,20,22)
InChIKeyLGWXBQFXOYCYKR-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.12
Rot. Bonds6

About [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2612182) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2612182
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14N2O5S/c22-17(12-26-19(23)16-10-11-18(27-16)21(24)25)20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,20,22)
InChIKeyLGWXBQFXOYCYKR-UHFFFAOYSA-N
XLogP4.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.12
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-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 24557715
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate (CID 2612182) is [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is LGWXBQFXOYCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c22-17(12-26-19(23)16-10-11-18(27-16)21(24)25)20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,20,22).
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2612182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).