2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide

C18H21N3OS — CID 857850

IUPAC2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C18H21N3OS/c1-5-21(6-2)16(22)11-23-18-15(10-19)9-14-8-7-12(3)13(4)17(14)20-18/h7-9H,5-6,11H2,1-4H3
InChIKeyAGEUYQFXIWHMMF-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.68
Rot. Bonds5

About 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide

2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 857850) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID857850
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C18H21N3OS/c1-5-21(6-2)16(22)11-23-18-15(10-19)9-14-8-7-12(3)13(4)17(14)20-18/h7-9H,5-6,11H2,1-4H3
InChIKeyAGEUYQFXIWHMMF-UHFFFAOYSA-N
XLogP3.68
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide (CID 857850) is 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2c(C)c(C)ccc2cc1C#N.
What is the InChIKey of 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is AGEUYQFXIWHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-5-21(6-2)16(22)11-23-18-15(10-19)9-14-8-7-12(3)13(4)17(14)20-18/h7-9H,5-6,11H2,1-4H3.
What are the key properties of 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 327.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 857850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).