S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C20H19NO3S — CID 168668806

IUPACS-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cccc(C(=O)c3ccccc3)c2)C1
InChIInChI=1S/C20H19NO3S/c1-14(22)25-13-15-10-19(23)21(12-15)18-9-5-8-17(11-18)20(24)16-6-3-2-4-7-16/h2-9,11,15H,10,12-13H2,1H3
InChIKeyKACJEVMKQKJRRT-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.55
Rot. Bonds5

About S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668806) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668806
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC NameS-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cccc(C(=O)c3ccccc3)c2)C1
InChIInChI=1S/C20H19NO3S/c1-14(22)25-13-15-10-19(23)21(12-15)18-9-5-8-17(11-18)20(24)16-6-3-2-4-7-16/h2-9,11,15H,10,12-13H2,1H3
InChIKeyKACJEVMKQKJRRT-UHFFFAOYSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[1-(3-benzoylphenyl)-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

4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668806) is S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cccc(C(=O)c3ccccc3)c2)C1.
What is the InChIKey of S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is KACJEVMKQKJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14(22)25-13-15-10-19(23)21(12-15)18-9-5-8-17(11-18)20(24)16-6-3-2-4-7-16/h2-9,11,15H,10,12-13H2,1H3.
What are the key properties of S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 353.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).