ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate

C16H16N4O6S — CID 18695425

IUPACethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(S(C)(=O)=O)c(-n3ccnc3)cc21
InChIInChI=1S/C16H16N4O6S/c1-3-26-14(21)8-20-11-7-12(19-5-4-17-9-19)13(27(2,24)25)6-10(11)18-15(22)16(20)23/h4-7,9H,3,8H2,1-2H3,(H,18,22)
InChIKeyCCNFNMCLTWPNCT-UHFFFAOYSA-N
MW392.39 g/mol
LogP-0.16
Rot. Bonds5

About ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate

ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate (PubChem CID 18695425) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
PubChem CID18695425
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(S(C)(=O)=O)c(-n3ccnc3)cc21
InChIInChI=1S/C16H16N4O6S/c1-3-26-14(21)8-20-11-7-12(19-5-4-17-9-19)13(27(2,24)25)6-10(11)18-15(22)16(20)23/h4-7,9H,3,8H2,1-2H3,(H,18,22)
InChIKeyCCNFNMCLTWPNCT-UHFFFAOYSA-N
XLogP-0.16
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate with MolForge

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Related Compounds

ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid
CID 18695439
ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
CID 22097100
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 630402
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate
CID 18920046
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The IUPAC name of ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate (CID 18695425) is ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate is CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(S(C)(=O)=O)c(-n3ccnc3)cc21.
What is the InChIKey of ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The InChIKey is CCNFNMCLTWPNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-3-26-14(21)8-20-11-7-12(19-5-4-17-9-19)13(27(2,24)25)6-10(11)18-15(22)16(20)23/h4-7,9H,3,8H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate has a molecular weight of 392.39 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate is sourced from PubChem (CID 18695425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).