2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

C13H15N3O3S — CID 127044617

IUPAC2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
SMILESCc1c(C(=O)CSCCN)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C13H15N3O3S/c1-9-13(12(17)8-20-7-6-14)16(19)11-5-3-2-4-10(11)15(9)18/h2-5H,6-8,14H2,1H3
InChIKeyWZUNCSURVNFNNZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.08
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone (PubChem CID 127044617) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
PubChem CID127044617
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
SMILESCc1c(C(=O)CSCCN)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C13H15N3O3S/c1-9-13(12(17)8-20-7-6-14)16(19)11-5-3-2-4-10(11)15(9)18/h2-5H,6-8,14H2,1H3
InChIKeyWZUNCSURVNFNNZ-UHFFFAOYSA-N
XLogP1.08
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The IUPAC name of 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone (CID 127044617) is 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone is Cc1c(C(=O)CSCCN)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The InChIKey is WZUNCSURVNFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-13(12(17)8-20-7-6-14)16(19)11-5-3-2-4-10(11)15(9)18/h2-5H,6-8,14H2,1H3.
What are the key properties of 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone has a molecular weight of 293.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone is sourced from PubChem (CID 127044617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).