1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C16H18N2OS — CID 168670980

IUPAC1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cccc2cnccc12
InChIInChI=1S/C16H18N2OS/c19-16-8-12(11-20)10-18(16)7-5-13-2-1-3-14-9-17-6-4-15(13)14/h1-4,6,9,12,20H,5,7-8,10-11H2
InChIKeyWUUMYFDOZYMUQY-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670980) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670980
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cccc2cnccc12
InChIInChI=1S/C16H18N2OS/c19-16-8-12(11-20)10-18(16)7-5-13-2-1-3-14-9-17-6-4-15(13)14/h1-4,6,9,12,20H,5,7-8,10-11H2
InChIKeyWUUMYFDOZYMUQY-UHFFFAOYSA-N
XLogP2.56
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
4-amino-1-(2-isoquinolin-5-ylethyl)pyrrolidin-2-one
CID 168700186
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670978
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691402
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834

Frequently Asked Questions

What is the IUPAC name of 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670980) is 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCc1cccc2cnccc12.
What is the InChIKey of 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is WUUMYFDOZYMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16-8-12(11-20)10-18(16)7-5-13-2-1-3-14-9-17-6-4-15(13)14/h1-4,6,9,12,20H,5,7-8,10-11H2.
What are the key properties of 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 286.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).