3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile

C12H13N3OS — CID 104715993

IUPAC3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile
SMILESCSCCC1Nc2cc(C#N)ccc2NC1=O
InChIInChI=1S/C12H13N3OS/c1-17-5-4-10-12(16)15-9-3-2-8(7-13)6-11(9)14-10/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyCQSGYMBUUAPCNG-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.04
Rot. Bonds3

About 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile

3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile (PubChem CID 104715993) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile
PubChem CID104715993
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile
SMILESCSCCC1Nc2cc(C#N)ccc2NC1=O
InChIInChI=1S/C12H13N3OS/c1-17-5-4-10-12(16)15-9-3-2-8(7-13)6-11(9)14-10/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyCQSGYMBUUAPCNG-UHFFFAOYSA-N
XLogP2.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
CID 84626498
(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 97357776
2-oxo-3-thiophen-2-yl-3,4-dihydro-1H-quinoxaline-6-carbonitrile
CID 113444626
5-methylidene-3,6-bis(2-methylsulfanylethyl)piperazin-2-one
CID 70648148
6-bromo-3-(2-methoxyethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290350
3-amino-2-oxo-3,4-dihydro-1H-quinoline-7-carbonitrile
CID 78166490
6-tert-butyl-3-ethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 84627180
2-oxo-3-piperidin-4-yl-1,3-dihydroindole-5-carbonitrile
CID 118145957
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
6-fluoro-3-(hydroxymethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 130943924
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 82148278
3-butyl-7-fluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 79290992

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile?
The IUPAC name of 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile (CID 104715993) is 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile?
The canonical SMILES for 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile is CSCCC1Nc2cc(C#N)ccc2NC1=O.
What is the InChIKey of 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile?
The InChIKey is CQSGYMBUUAPCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-17-5-4-10-12(16)15-9-3-2-8(7-13)6-11(9)14-10/h2-3,6,10,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile?
3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 104715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).