2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile

C19H21N3OS — CID 3207674

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC(=O)N3CCCCCC3)nc12
InChIInChI=1S/C19H21N3OS/c1-14-7-6-8-15-11-16(12-20)19(21-18(14)15)24-13-17(23)22-9-4-2-3-5-10-22/h6-8,11H,2-5,9-10,13H2,1H3
InChIKeyYMDZHXHVXCBTNI-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.91
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile (PubChem CID 3207674) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
PubChem CID3207674
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC(=O)N3CCCCCC3)nc12
InChIInChI=1S/C19H21N3OS/c1-14-7-6-8-15-11-16(12-20)19(21-18(14)15)24-13-17(23)22-9-4-2-3-5-10-22/h6-8,11H,2-5,9-10,13H2,1H3
InChIKeyYMDZHXHVXCBTNI-UHFFFAOYSA-N
XLogP3.91
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
7-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865691
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812187
5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1450176
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile
CID 3141909
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 3207649
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
ethyl 4-[[2-(3-cyano-8-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374548
2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451824
6-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 865633

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile (CID 3207674) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(SCC(=O)N3CCCCCC3)nc12.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile?
The InChIKey is YMDZHXHVXCBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-7-6-8-15-11-16(12-20)19(21-18(14)15)24-13-17(23)22-9-4-2-3-5-10-22/h6-8,11H,2-5,9-10,13H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile has a molecular weight of 339.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 3207674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).