N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide

C15H17N3O4S — CID 127043094

IUPACN-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSCC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H17N3O4S/c1-10-15(14(20)9-23-8-7-16-11(2)19)18(22)13-6-4-3-5-12(13)17(10)21/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyQUFMHZVYWKDASS-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.26
Rot. Bonds6

About N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide

N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide (PubChem CID 127043094) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide
PubChem CID127043094
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSCC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H17N3O4S/c1-10-15(14(20)9-23-8-7-16-11(2)19)18(22)13-6-4-3-5-12(13)17(10)21/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyQUFMHZVYWKDASS-UHFFFAOYSA-N
XLogP1.26
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.26
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 N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide (CID 127043094) is N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide is CC(=O)NCCSCC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide?
The InChIKey is QUFMHZVYWKDASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-10-15(14(20)9-23-8-7-16-11(2)19)18(22)13-6-4-3-5-12(13)17(10)21/h3-6H,7-9H2,1-2H3,(H,16,19).
What are the key properties of N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide?
N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide has a molecular weight of 335.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide is sourced from PubChem (CID 127043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).