N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C14H17N3O3S — CID 13187037

IUPACN-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCSCCNC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C14H17N3O3S/c1-3-21-9-8-15-14(18)13-10(2)16(19)11-6-4-5-7-12(11)17(13)20/h4-7H,3,8-9H2,1-2H3,(H,15,18)
InChIKeyKSNJNRTZUGYUIJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.69
Rot. Bonds5

About N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 13187037) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID13187037
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCSCCNC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C14H17N3O3S/c1-3-21-9-8-15-14(18)13-10(2)16(19)11-6-4-5-7-12(11)17(13)20/h4-7H,3,8-9H2,1-2H3,(H,15,18)
InChIKeyKSNJNRTZUGYUIJ-UHFFFAOYSA-N
XLogP1.69
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 13187037) is N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is CCSCCNC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is KSNJNRTZUGYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-21-9-8-15-14(18)13-10(2)16(19)11-6-4-5-7-12(11)17(13)20/h4-7H,3,8-9H2,1-2H3,(H,15,18).
What are the key properties of N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 13187037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).