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

C21H16N4O3S — CID 1450522

IUPAC7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1
InChIInChI=1S/C21H16N4O3S/c1-28-15-7-6-13-8-14(10-22)21(24-17(13)9-15)29-12-20(27)25-11-19(26)23-16-4-2-3-5-18(16)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyVGQZLKXNJWOETH-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.19
Rot. Bonds4

About 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 1450522) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
PubChem CID1450522
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1
InChIInChI=1S/C21H16N4O3S/c1-28-15-7-6-13-8-14(10-22)21(24-17(13)9-15)29-12-20(27)25-11-19(26)23-16-4-2-3-5-18(16)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyVGQZLKXNJWOETH-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 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile with MolForge

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Related Compounds

7-Ethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 648826
7-Ethoxy-2-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-quinoline-3-carbonitrile
CID 648869
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 656385
Phenyl-acetic acid N'-[2-(3-cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetyl]-hydrazide
CID 1374312
2-(3-Benzyl-quinolin-2-ylsulfanyl)-N-(3,5-dimethoxy-phenyl)-acetamide
CID 1440330
2-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-6-methoxy-quinoline-3-carbonitrile
CID 1450430
6-Methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
CID 1450447
2-[3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 1727849
2-(7-Methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 2083100
2-(7-Methoxy-4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylethanone
CID 2087886
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 2483322
N-carbamoyl-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 2588947

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (CID 1450522) is 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is COc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1.
What is the InChIKey of 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is VGQZLKXNJWOETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-15-7-6-13-8-14(10-22)21(24-17(13)9-15)29-12-20(27)25-11-19(26)23-16-4-2-3-5-18(16)25/h2-9H,11-12H2,1H3,(H,23,26).
What are the key properties of 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
7-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 7-methoxy-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1450522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).