1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one

C14H12N2O3S — CID 821135

IUPAC1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIInChI=1S/C14H12N2O3S/c1-2-19-16-11-7-4-3-6-10(11)15(18)13(14(16)17)12-8-5-9-20-12/h3-9H,2H2,1H3
InChIKeyQPAVXPDKKIXVHX-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.81
Rot. Bonds3

About 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one

1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one (PubChem CID 821135) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one
PubChem CID821135
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIInChI=1S/C14H12N2O3S/c1-2-19-16-11-7-4-3-6-10(11)15(18)13(14(16)17)12-8-5-9-20-12/h3-9H,2H2,1H3
InChIKeyQPAVXPDKKIXVHX-UHFFFAOYSA-N
XLogP1.81
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one?
The IUPAC name of 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one (CID 821135) is 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one.
What is the SMILES notation for 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one?
The canonical SMILES for 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one is CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21.
What is the InChIKey of 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one?
The InChIKey is QPAVXPDKKIXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-2-19-16-11-7-4-3-6-10(11)15(18)13(14(16)17)12-8-5-9-20-12/h3-9H,2H2,1H3.
What are the key properties of 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one?
1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one has a molecular weight of 288.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one is sourced from PubChem (CID 821135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).