[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate

C15H11N3O6S — CID 2403219

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1
InChIInChI=1S/C15H11N3O6S/c19-12-7-17(10-4-2-1-3-9(10)16-12)13(20)8-24-15(21)11-5-6-14(25-11)18(22)23/h1-6H,7-8H2,(H,16,19)
InChIKeyJAWDBRQYDYWGNK-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.80
Rot. Bonds4

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2403219) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2403219
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1
InChIInChI=1S/C15H11N3O6S/c19-12-7-17(10-4-2-1-3-9(10)16-12)13(20)8-24-15(21)11-5-6-14(25-11)18(22)23/h1-6H,7-8H2,(H,16,19)
InChIKeyJAWDBRQYDYWGNK-UHFFFAOYSA-N
XLogP1.80
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.80
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-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4845688
[2-(2-Nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 5202071
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 3254086
N-(2-morpholin-4-ylphenyl)-5-nitrothiophene-2-carboxamide
CID 2102940
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] thiophene-2-carboxylate
CID 2645812
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 4784326
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631619
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2410738
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2552718
[2-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2508181

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate (CID 2403219) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate is O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is JAWDBRQYDYWGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c19-12-7-17(10-4-2-1-3-9(10)16-12)13(20)8-24-15(21)11-5-6-14(25-11)18(22)23/h1-6H,7-8H2,(H,16,19).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 361.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2403219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).