(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate

C21H14N2O4S — CID 2048153

IUPAC(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C21H14N2O4S/c24-20(14-7-2-1-3-8-14)19-16(13-27-21(25)18-11-6-12-28-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2
InChIKeyLIUBAVMJGQQBHF-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.52
Rot. Bonds5

About (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate

(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate (PubChem CID 2048153) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
PubChem CID2048153
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C21H14N2O4S/c24-20(14-7-2-1-3-8-14)19-16(13-27-21(25)18-11-6-12-28-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2
InChIKeyLIUBAVMJGQQBHF-UHFFFAOYSA-N
XLogP3.52
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
CID 1863796
(3-Benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
CID 1869202
(3-Acetyl-4-oxidoquinoxalin-2-yl)methyl 3-methylbenzoate
CID 4567360
2-Acetyl-3-((benzoyloxy)methyl)quinoxaline 1-oxide
CID 5040788
Butyl 1,4-dioxido-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)quinoxaline-1,4-diium-6-carboxylate
CID 177644025
2-Methylpropyl 1,4-dioxido-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)quinoxaline-1,4-diium-6-carboxylate
CID 177644369
Propan-2-yl 1,4-dioxido-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)quinoxaline-1,4-diium-6-carboxylate
CID 177648983
Ethyl 3-(thiophene-2-carbonyl)-2-(trifluoromethyl)quinoxaline-6-carboxylate
CID 155811174
(3-Acetyl-4-oxidoquinoxalin-2-yl)methyl 2-fluorobenzoate
CID 1849583
Methyl 3-({[(2-fluorophenyl)carbonyl]oxy}methyl)quinoxaline-2-carboxylate 1-oxide
CID 3677049
Ethyl 3-({[(2-fluorophenyl)carbonyl]oxy}methyl)quinoxaline-2-carboxylate 1-oxide
CID 2047498

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate (CID 2048153) is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The canonical SMILES for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate is O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccs1.
What is the InChIKey of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The InChIKey is LIUBAVMJGQQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-20(14-7-2-1-3-8-14)19-16(13-27-21(25)18-11-6-12-28-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2.
What are the key properties of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 2048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).