[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

C25H22N2O6S — CID 3638810

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H22N2O6S/c28-23(18-6-4-7-20(16-18)27(31)32)17-33-25(30)11-5-10-24(29)26-19-12-14-22(15-13-19)34-21-8-2-1-3-9-21/h1-4,6-9,12-16H,5,10-11,17H2,(H,26,29)
InChIKeyLIZDQJZFTPLEHM-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.28
Rot. Bonds11

About [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (PubChem CID 3638810) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
PubChem CID3638810
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H22N2O6S/c28-23(18-6-4-7-20(16-18)27(31)32)17-33-25(30)11-5-10-24(29)26-19-12-14-22(15-13-19)34-21-8-2-1-3-9-21/h1-4,6-9,12-16H,5,10-11,17H2,(H,26,29)
InChIKeyLIZDQJZFTPLEHM-UHFFFAOYSA-N
XLogP5.28
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.28
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-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645357
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (CID 3638810) is [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is O=C(CCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The InChIKey is LIZDQJZFTPLEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-23(18-6-4-7-20(16-18)27(31)32)17-33-25(30)11-5-10-24(29)26-19-12-14-22(15-13-19)34-21-8-2-1-3-9-21/h1-4,6-9,12-16H,5,10-11,17H2,(H,26,29).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate has a molecular weight of 478.53 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is sourced from PubChem (CID 3638810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).