S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H16N2O3S — CID 168666825

IUPACS-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1ccc(C#N)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H16N2O3S/c1-10(18)21-9-11-5-15(19)17(8-11)14-6-13(20-2)4-3-12(14)7-16/h3-4,6,11H,5,8-9H2,1-2H3
InChIKeyWBGGGZMNYPXMCY-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.20
Rot. Bonds4

About S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666825) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666825
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameS-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1ccc(C#N)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H16N2O3S/c1-10(18)21-9-11-5-15(19)17(8-11)14-6-13(20-2)4-3-12(14)7-16/h3-4,6,11H,5,8-9H2,1-2H3
InChIKeyWBGGGZMNYPXMCY-UHFFFAOYSA-N
XLogP2.20
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate 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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
CID 168666921
S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666848
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666825) is S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1ccc(C#N)c(N2CC(CSC(C)=O)CC2=O)c1.
What is the InChIKey of S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is WBGGGZMNYPXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(18)21-9-11-5-15(19)17(8-11)14-6-13(20-2)4-3-12(14)7-16/h3-4,6,11H,5,8-9H2,1-2H3.
What are the key properties of S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 304.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).