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

C21H16N4O2S — CID 644956

IUPAC8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
InChIInChI=1S/C21H16N4O2S/c1-13-5-4-6-14-9-15(10-22)21(24-20(13)14)28-12-19(27)25-11-18(26)23-16-7-2-3-8-17(16)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyWNIUAMDYECDYGY-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.49
Rot. Bonds3

About 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 644956) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
PubChem CID644956
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
InChIInChI=1S/C21H16N4O2S/c1-13-5-4-6-14-9-15(10-22)21(24-20(13)14)28-12-19(27)25-11-18(26)23-16-7-2-3-8-17(16)25/h2-9H,11-12H2,1H3,(H,23,26)
InChIKeyWNIUAMDYECDYGY-UHFFFAOYSA-N
XLogP3.49
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Cyclohexyl-2-(3,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide
CID 864216
2-(3-Cyano-quinolin-2-ylsulfanyl)-N-cyclopropyl-acetamide
CID 1433832
N-cyclohexyl-2-(3-methylquinolin-2-yl)sulfanylacetamide
CID 860326
2-(3-Cyano-6-ethyl-quinolin-2-ylsulfanyl)-N,N-diethyl-acetamide
CID 654548
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile
CID 1092234
2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-5,8-dimethyl-quinoline-3-carbonitrile
CID 1374613
6,8-Dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
CID 1450163
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2400348
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2504960
2-(3-Cyano-6-methyl-quinolin-2-ylsulfanyl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 3207505
2-(3-Cyano-6-ethyl-quinolin-2-ylsulfanyl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 3207568
2-(3-Cyano-8-methyl-quinolin-2-ylsulfanyl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 3207678

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (CID 644956) is 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12.
What is the InChIKey of 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is WNIUAMDYECDYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-13-5-4-6-14-9-15(10-22)21(24-20(13)14)28-12-19(27)25-11-18(26)23-16-7-2-3-8-17(16)25/h2-9H,11-12H2,1H3,(H,23,26).
What are the key properties of 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 644956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).