1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid

C12H14N2O3S — CID 117030638

IUPAC1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid
SMILESCN1C(=O)CN(CCS)c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O3S/c1-13-9-3-2-8(12(16)17)6-10(9)14(4-5-18)7-11(13)15/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyHQZUCQPHDPQGPI-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.10
Rot. Bonds3

About 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid

1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 117030638) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID117030638
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid
SMILESCN1C(=O)CN(CCS)c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O3S/c1-13-9-3-2-8(12(16)17)6-10(9)14(4-5-18)7-11(13)15/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyHQZUCQPHDPQGPI-UHFFFAOYSA-N
XLogP1.10
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid (CID 117030638) is 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid is CN1C(=O)CN(CCS)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is HQZUCQPHDPQGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-13-9-3-2-8(12(16)17)6-10(9)14(4-5-18)7-11(13)15/h2-3,6,18H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid?
1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 117030638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).