6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

C22H18N4O2S — CID 1450163

IUPAC6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C22H18N4O2S/c1-13-7-14(2)21-15(8-13)9-16(10-23)22(25-21)29-12-20(28)26-11-19(27)24-17-5-3-4-6-18(17)26/h3-9H,11-12H2,1-2H3,(H,24,27)
InChIKeyPQPIKCDVGJLUJJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.80
Rot. Bonds3

About 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile

6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 1450163) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
PubChem CID1450163
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C22H18N4O2S/c1-13-7-14(2)21-15(8-13)9-16(10-23)22(25-21)29-12-20(28)26-11-19(27)24-17-5-3-4-6-18(17)26/h3-9H,11-12H2,1-2H3,(H,24,27)
InChIKeyPQPIKCDVGJLUJJ-UHFFFAOYSA-N
XLogP3.80
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile with MolForge

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Related Compounds

N-Cyclohexyl-2-(3,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide
CID 864216
N-Cyclopentyl-2-(3-ethyl-6-methyl-quinolin-2-ylsulfanyl)-acetamide
CID 3207992
N-cyclohexyl-2-(3-methylquinolin-2-yl)sulfanylacetamide
CID 860326
8-Methyl-2-[2-oxo-2-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-ethylsulfanyl]-quinoline-3-carbonitrile
CID 644956
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
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2403866
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
N-(4-fluorophenyl)-2-[methyl-[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]acetamide
CID 4880236

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (CID 1450163) is 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1.
What is the InChIKey of 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is PQPIKCDVGJLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-13-7-14(2)21-15(8-13)9-16(10-23)22(25-21)29-12-20(28)26-11-19(27)24-17-5-3-4-6-18(17)26/h3-9H,11-12H2,1-2H3,(H,24,27).
What are the key properties of 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 402.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1450163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).