ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate

C14H15N3O6S — CID 28588158

IUPACethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C
InChIInChI=1S/C14H15N3O6S/c1-4-23-12(18)7-24-11-6-9-8(5-10(11)17(21)22)15(2)13(19)14(20)16(9)3/h5-6H,4,7H2,1-3H3
InChIKeyUEKUAXZACRWXKI-UHFFFAOYSA-N
MW353.36 g/mol
LogP0.80
Rot. Bonds5

About ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate

ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate (PubChem CID 28588158) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
PubChem CID28588158
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Nameethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C
InChIInChI=1S/C14H15N3O6S/c1-4-23-12(18)7-24-11-6-9-8(5-10(11)17(21)22)15(2)13(19)14(20)16(9)3/h5-6H,4,7H2,1-3H3
InChIKeyUEKUAXZACRWXKI-UHFFFAOYSA-N
XLogP0.80
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate (CID 28588158) is ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate is CCOC(=O)CSc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C.
What is the InChIKey of ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate?
The InChIKey is UEKUAXZACRWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-4-23-12(18)7-24-11-6-9-8(5-10(11)17(21)22)15(2)13(19)14(20)16(9)3/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate?
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate has a molecular weight of 353.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate is sourced from PubChem (CID 28588158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).