[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C14H12N2O5S — CID 4651019

IUPAC[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
InChIInChI=1S/C14H12N2O5S/c17-12(15-8-10-4-2-1-3-5-10)9-21-14(18)11-6-7-13(22-11)16(19)20/h1-7H,8-9H2,(H,15,17)
InChIKeyVIEYFPWEDRGBIV-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.13
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4651019) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4651019
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
InChIInChI=1S/C14H12N2O5S/c17-12(15-8-10-4-2-1-3-5-10)9-21-14(18)11-6-7-13(22-11)16(19)20/h1-7H,8-9H2,(H,15,17)
InChIKeyVIEYFPWEDRGBIV-UHFFFAOYSA-N
XLogP2.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.13
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-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 24557715
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 4651019) is [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is VIEYFPWEDRGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-12(15-8-10-4-2-1-3-5-10)9-21-14(18)11-6-7-13(22-11)16(19)20/h1-7H,8-9H2,(H,15,17).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4651019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).