2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide

C18H21N3OS — CID 654548

IUPAC2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1
InChIInChI=1S/C18H21N3OS/c1-4-13-7-8-16-14(9-13)10-15(11-19)18(20-16)23-12-17(22)21(5-2)6-3/h7-10H,4-6,12H2,1-3H3
InChIKeyXUSQAHSCPIIXTC-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.63
Rot. Bonds6

About 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide

2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 654548) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID654548
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1
InChIInChI=1S/C18H21N3OS/c1-4-13-7-8-16-14(9-13)10-15(11-19)18(20-16)23-12-17(22)21(5-2)6-3/h7-10H,4-6,12H2,1-3H3
InChIKeyXUSQAHSCPIIXTC-UHFFFAOYSA-N
XLogP3.63
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
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-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2097612
N-cyclopropyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2100636
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
N-Cyclopentyl-2-(3-ethyl-6-methyl-quinolin-2-ylsulfanyl)-acetamide
CID 3207992
1-[2-(4,8-Dimethylquinolin-2-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7743611
2-(3-Cyano-6-isopropyl-quinolin-2-ylsulfanyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 24792499
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide (CID 654548) is 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide is CCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is XUSQAHSCPIIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-4-13-7-8-16-14(9-13)10-15(11-19)18(20-16)23-12-17(22)21(5-2)6-3/h7-10H,4-6,12H2,1-3H3.
What are the key properties of 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 327.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-ethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 654548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).