2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C16H18N2OS — CID 653072

IUPAC2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc2ccccc2nc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H18N2OS/c1-12-10-13-6-2-3-7-14(13)17-16(12)20-11-15(19)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyMDGNTDZNWQRRLM-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.26
Rot. Bonds3

About 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 653072) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID653072
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc2ccccc2nc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H18N2OS/c1-12-10-13-6-2-3-7-14(13)17-16(12)20-11-15(19)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyMDGNTDZNWQRRLM-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-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 653072) is 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is Cc1cc2ccccc2nc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is MDGNTDZNWQRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-10-13-6-2-3-7-14(13)17-16(12)20-11-15(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-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(3-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-(3-methylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 653072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).