2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C16H18N2OS — CID 656091

IUPAC2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc(SCC(=O)N2CCCC2)nc2ccccc12
InChIInChI=1S/C16H18N2OS/c1-12-10-15(17-14-7-3-2-6-13(12)14)20-11-16(19)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyJYIPIAZNBASLBS-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.26
Rot. Bonds3

About 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 656091) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID656091
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc(SCC(=O)N2CCCC2)nc2ccccc12
InChIInChI=1S/C16H18N2OS/c1-12-10-15(17-14-7-3-2-6-13(12)14)20-11-16(19)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyJYIPIAZNBASLBS-UHFFFAOYSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 656091) is 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is Cc1cc(SCC(=O)N2CCCC2)nc2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is JYIPIAZNBASLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-10-15(17-14-7-3-2-6-13(12)14)20-11-16(19)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3.
What are the key properties of 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 286.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 656091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).