[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone

C14H6ClF3N2O3S — CID 23635526

IUPAC[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1c(C(F)(F)F)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C14H6ClF3N2O3S/c15-7-3-4-8-9(6-7)19(22)11(12(21)10-2-1-5-24-10)13(20(8)23)14(16,17)18/h1-6H
InChIKeyDTAURENBPDRJRX-UHFFFAOYSA-N
MW374.73 g/mol
LogP3.87
Rot. Bonds2

About [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone

[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone (PubChem CID 23635526) has the molecular formula C14H6ClF3N2O3S and a molecular weight of 374.73 g/mol. Its IUPAC name is [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone
PubChem CID23635526
Molecular FormulaC14H6ClF3N2O3S
Molecular Weight374.73 g/mol
Exact Mass373.97
IUPAC Name[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1c(C(F)(F)F)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C14H6ClF3N2O3S/c15-7-3-4-8-9(6-7)19(22)11(12(21)10-2-1-5-24-10)13(20(8)23)14(16,17)18/h1-6H
InChIKeyDTAURENBPDRJRX-UHFFFAOYSA-N
XLogP3.87
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone (CID 23635526) is [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1c(C(F)(F)F)n([O-])c2ccc(Cl)cc2[n+]1=O.
What is the InChIKey of [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone?
The InChIKey is DTAURENBPDRJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N2O3S/c15-7-3-4-8-9(6-7)19(22)11(12(21)10-2-1-5-24-10)13(20(8)23)14(16,17)18/h1-6H.
What are the key properties of [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone?
[7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone has a molecular weight of 374.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 23635526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).