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

C22H18N4O2S — CID 3207576

IUPAC6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C22H18N4O2S/c1-2-14-7-8-17-15(9-14)10-16(11-23)22(25-17)29-13-21(28)26-12-20(27)24-18-5-3-4-6-19(18)26/h3-10H,2,12-13H2,1H3,(H,24,27)
InChIKeyRBQQELVDZIRFGC-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.75
Rot. Bonds4

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

6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 3207576) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
PubChem CID3207576
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
SMILESCCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIInChI=1S/C22H18N4O2S/c1-2-14-7-8-17-15(9-14)10-16(11-23)22(25-17)29-13-21(28)26-12-20(27)24-18-5-3-4-6-19(18)26/h3-10H,2,12-13H2,1H3,(H,24,27)
InChIKeyRBQQELVDZIRFGC-UHFFFAOYSA-N
XLogP3.75
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-ethyl-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

benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542
4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4817791
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 26860702
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethoxy]benzonitrile
CID 2706735
4-(2-naphthalen-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
CID 16864035
4-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7557016
4-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2441284
4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 55350333

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile (CID 3207576) is 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1.
What is the InChIKey of 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is RBQQELVDZIRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-2-14-7-8-17-15(9-14)10-16(11-23)22(25-17)29-13-21(28)26-12-20(27)24-18-5-3-4-6-19(18)26/h3-10H,2,12-13H2,1H3,(H,24,27).
What are the key properties of 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile?
6-ethyl-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 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 3207576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).