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

C12H13N3OS — CID 117031575

IUPAC4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
SMILESCN1CC(=O)N(CCS)c2ccc(C#N)cc21
InChIInChI=1S/C12H13N3OS/c1-14-8-12(16)15(4-5-17)10-3-2-9(7-13)6-11(10)14/h2-3,6,17H,4-5,8H2,1H3
InChIKeyFYFLGCUMSPHBKD-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.27
Rot. Bonds2

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

4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile (PubChem CID 117031575) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
PubChem CID117031575
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
SMILESCN1CC(=O)N(CCS)c2ccc(C#N)cc21
InChIInChI=1S/C12H13N3OS/c1-14-8-12(16)15(4-5-17)10-3-2-9(7-13)6-11(10)14/h2-3,6,17H,4-5,8H2,1H3
InChIKeyFYFLGCUMSPHBKD-UHFFFAOYSA-N
XLogP1.27
TPSA47.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192
4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007198
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
4-(2-amino-2-methylpropyl)-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117031361
1-(1-amino-2-methylpropan-2-yl)-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031561
1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile
CID 117007061
1-cyclopentyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007200
1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 70656402
1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117031604
1-methyl-2-oxo-4-propan-2-yl-3H-quinoxaline-6-carbonitrile
CID 117007080
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-(1-amino-2-methylpropan-2-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031386

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile?
The IUPAC name of 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile (CID 117031575) is 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile?
The canonical SMILES for 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile is CN1CC(=O)N(CCS)c2ccc(C#N)cc21.
What is the InChIKey of 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile?
The InChIKey is FYFLGCUMSPHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-14-8-12(16)15(4-5-17)10-3-2-9(7-13)6-11(10)14/h2-3,6,17H,4-5,8H2,1H3.
What are the key properties of 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile?
4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).