[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate

C16H16N2O5S — CID 7459085

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(2)17(12-6-4-3-5-7-12)14(19)10-23-16(20)13-8-9-15(24-13)18(21)22/h3-9,11H,10H2,1-2H3
InChIKeyMCJOWORTJYTDPT-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.25
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7459085) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7459085
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(2)17(12-6-4-3-5-7-12)14(19)10-23-16(20)13-8-9-15(24-13)18(21)22/h3-9,11H,10H2,1-2H3
InChIKeyMCJOWORTJYTDPT-UHFFFAOYSA-N
XLogP3.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
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-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857953
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate (CID 7459085) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate is CC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is MCJOWORTJYTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11(2)17(12-6-4-3-5-7-12)14(19)10-23-16(20)13-8-9-15(24-13)18(21)22/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7459085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).