5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile

C18H19N3OS — CID 855356

IUPAC5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCCC3)c(C#N)cc12
InChIInChI=1S/C18H19N3OS/c1-12-5-6-13(2)17-15(12)9-14(10-19)18(20-17)23-11-16(22)21-7-3-4-8-21/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyJQXLIYIUQKFZGN-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.44
Rot. Bonds3

About 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile

5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile (PubChem CID 855356) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
PubChem CID855356
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCCC3)c(C#N)cc12
InChIInChI=1S/C18H19N3OS/c1-12-5-6-13(2)17-15(12)9-14(10-19)18(20-17)23-11-16(22)21-7-3-4-8-21/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyJQXLIYIUQKFZGN-UHFFFAOYSA-N
XLogP3.44
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile?
The IUPAC name of 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile (CID 855356) is 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile is Cc1ccc(C)c2nc(SCC(=O)N3CCCC3)c(C#N)cc12.
What is the InChIKey of 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile?
The InChIKey is JQXLIYIUQKFZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12-5-6-13(2)17-15(12)9-14(10-19)18(20-17)23-11-16(22)21-7-3-4-8-21/h5-6,9H,3-4,7-8,11H2,1-2H3.
What are the key properties of 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile?
5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 855356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).