[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C16H14N2O6S — CID 5167185

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c19-13(14-6-3-9-25-14)7-8-16(21)24-10-15(20)17-11-4-1-2-5-12(11)18(22)23/h1-6,9H,7-8,10H2,(H,17,20)
InChIKeyAATGUDIHSLEHQR-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.80
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 5167185) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID5167185
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c19-13(14-6-3-9-25-14)7-8-16(21)24-10-15(20)17-11-4-1-2-5-12(11)18(22)23/h1-6,9H,7-8,10H2,(H,17,20)
InChIKeyAATGUDIHSLEHQR-UHFFFAOYSA-N
XLogP2.80
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.80
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-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7485340
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012037
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 5167185) is [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is AATGUDIHSLEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-13(14-6-3-9-25-14)7-8-16(21)24-10-15(20)17-11-4-1-2-5-12(11)18(22)23/h1-6,9H,7-8,10H2,(H,17,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 362.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 5167185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).