6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

C21H16N4O3S — CID 1450447

IUPAC6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C21H16N4O3S/c1-28-15-6-7-16-13(9-15)8-14(10-22)21(24-16)29-12-20(27)25-11-19(26)23-17-4-2-3-5-18(17)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyJTRSZTTZHHUDRX-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.19
Rot. Bonds4

About 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 1450447) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
PubChem CID1450447
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C21H16N4O3S/c1-28-15-6-7-16-13(9-15)8-14(10-22)21(24-16)29-12-20(27)25-11-19(26)23-17-4-2-3-5-18(17)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyJTRSZTTZHHUDRX-UHFFFAOYSA-N
XLogP3.19
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile with MolForge

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Related Compounds

N-cyclopentyl-2-[(6-methoxy-3-methyl-2-quinolinyl)thio]acetamide
CID 862401
2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-(3-Cyano-6-methoxy-quinolin-2-ylsulfanyl)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
CID 644935
2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-6-ethoxy-quinoline-3-carbonitrile
CID 645085
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
6-(Methyloxy)-2-[(2-oxopropyl)sulfanyl]quinoline-3-carbonitrile
CID 865457
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1143752
N-(2,6-dimethylphenyl)-2-[(6-methoxy-2-methyl-4-quinolinyl)thio]acetamide
CID 1162986
6-Methoxy-2-(pyridin-3-ylmethylsulfanyl)-quinoline-3-carbonitrile
CID 1433805
2-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-6-methoxy-quinoline-3-carbonitrile
CID 1450430
7-Methoxy-2-[2-oxo-2-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-ethylsulfanyl]-quinoline-3-carbonitrile
CID 1450522

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (CID 1450447) is 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1.
What is the InChIKey of 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is JTRSZTTZHHUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-15-6-7-16-13(9-15)8-14(10-22)21(24-16)29-12-20(27)25-11-19(26)23-17-4-2-3-5-18(17)25/h2-9H,11-12H2,1H3,(H,23,26).
What are the key properties of 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).