2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

C20H23N3O2S — CID 645085

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3
InChIKeyOMONPLZBCRLONR-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (PubChem CID 645085) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
PubChem CID645085
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3
InChIKeyOMONPLZBCRLONR-UHFFFAOYSA-N
XLogP4.00
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Quinolinium, 1-ethyl-2-(ethylthio)-6-methoxy-, iodide (1:1)
CID 114298
N-cyclopentyl-2-[(6-methoxy-3-methyl-2-quinolinyl)thio]acetamide
CID 862401
6-Methoxy-2-methylthioquinoline-3-carbonitrile
CID 865458
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-Ethylsulfanyl-6-methoxy-quinoline-3-carbonitrile
CID 865459
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
3-(3-Butyl-6-Methoxy-2-Methyl-Quinolin-4-Yl)sulfanylpropanenitrile
CID 1942420
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-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (CID 645085) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The InChIKey is OMONPLZBCRLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile has a molecular weight of 369.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).