butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate

C17H21NO4S — CID 168704840

IUPACbutyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C17H21NO4S/c1-3-4-9-22-17(21)13-5-7-14(8-6-13)18-11-15(10-16(18)20)23-12(2)19/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyYWGOBPDOSLRDQK-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.03
Rot. Bonds6

About butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate

butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168704840) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168704840
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namebutyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C17H21NO4S/c1-3-4-9-22-17(21)13-5-7-14(8-6-13)18-11-15(10-16(18)20)23-12(2)19/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyYWGOBPDOSLRDQK-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate 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

butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548244
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9056132

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate (CID 168704840) is butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate is CCCCOC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1.
What is the InChIKey of butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is YWGOBPDOSLRDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-4-9-22-17(21)13-5-7-14(8-6-13)18-11-15(10-16(18)20)23-12(2)19/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate?
butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 335.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168704840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).