[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

C19H17N3O6S — CID 8945955

IUPAC[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17N3O6S/c1-12(19(25)21-10-17(23)20-13-6-2-3-7-14(13)21)28-18(24)11-29-16-9-5-4-8-15(16)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyVXEKFOCSSUMXOA-GFCCVEGCSA-N
MW415.43 g/mol
LogP2.60
Rot. Bonds6

About [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 8945955) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID8945955
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17N3O6S/c1-12(19(25)21-10-17(23)20-13-6-2-3-7-14(13)21)28-18(24)11-29-16-9-5-4-8-15(16)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyVXEKFOCSSUMXOA-GFCCVEGCSA-N
XLogP2.60
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.60
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'}

Analyze [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-phenylsulfanylacetate
CID 8947617
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
CID 8979423
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958195
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959416
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8885998
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 45353885
4-[(2S)-2-(4-methoxy-2-nitrophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8886531
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736189
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
CID 7832899
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1H-indole-3-carboxylate
CID 9382321

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 8945955) is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is C[C@@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is VXEKFOCSSUMXOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12(19(25)21-10-17(23)20-13-6-2-3-7-14(13)21)28-18(24)11-29-16-9-5-4-8-15(16)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 415.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8945955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).