(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate

C17H14N2O5S — CID 3777229

IUPAC(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
SMILESCOc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H14N2O5S/c1-10(20)16-13(9-24-17(21)15-4-3-7-25-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3
InChIKeyWTZRAYNBNGWAQA-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.50
Rot. Bonds5

About (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate (PubChem CID 3777229) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
PubChem CID3777229
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
SMILESCOc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H14N2O5S/c1-10(20)16-13(9-24-17(21)15-4-3-7-25-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3
InChIKeyWTZRAYNBNGWAQA-UHFFFAOYSA-N
XLogP2.50
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate (CID 3777229) is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The canonical SMILES for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate is COc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
The InChIKey is WTZRAYNBNGWAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-10(20)16-13(9-24-17(21)15-4-3-7-25-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3.
What are the key properties of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate?
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 3777229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).