2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid

C24H19N3O6S — CID 134096545

IUPAC2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc2c(cc1[N+](=O)[O-])n(Cc1ccccc1)c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H19N3O6S/c28-22(29)15-34-21-12-19-18(11-20(21)27(32)33)25(13-16-7-3-1-4-8-16)23(30)24(31)26(19)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,28,29)
InChIKeyUUYOSJFKVWXUDJ-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.34
Rot. Bonds8

About 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid

2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid (PubChem CID 134096545) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
PubChem CID134096545
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc2c(cc1[N+](=O)[O-])n(Cc1ccccc1)c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H19N3O6S/c28-22(29)15-34-21-12-19-18(11-20(21)27(32)33)25(13-16-7-3-1-4-8-16)23(30)24(31)26(19)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,28,29)
InChIKeyUUYOSJFKVWXUDJ-UHFFFAOYSA-N
XLogP3.34
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
CID 3094159
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
10-benzyl-2-nitroacridin-9-one
CID 12751568
9-benzyl-3,6-dinitrocarbazole
CID 5059102

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid?
The IUPAC name of 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid (CID 134096545) is 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid is O=C(O)CSc1cc2c(cc1[N+](=O)[O-])n(Cc1ccccc1)c(=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid?
The InChIKey is UUYOSJFKVWXUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c28-22(29)15-34-21-12-19-18(11-20(21)27(32)33)25(13-16-7-3-1-4-8-16)23(30)24(31)26(19)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,28,29).
What are the key properties of 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid?
2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid has a molecular weight of 477.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid is sourced from PubChem (CID 134096545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).