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

C15H18N2O3S — CID 168666389

IUPACS-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)Nc1cccc(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H18N2O3S/c1-10(18)16-13-4-3-5-14(7-13)17-8-12(6-15(17)20)9-21-11(2)19/h3-5,7,12H,6,8-9H2,1-2H3,(H,16,18)
InChIKeySIDWPYIMDGUEFF-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.28
Rot. Bonds4

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

S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666389) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666389
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameS-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)Nc1cccc(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H18N2O3S/c1-10(18)16-13-4-3-5-14(7-13)17-8-12(6-15(17)20)9-21-11(2)19/h3-5,7,12H,6,8-9H2,1-2H3,(H,16,18)
InChIKeySIDWPYIMDGUEFF-UHFFFAOYSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668806
S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
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
N,1-bis(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189064
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
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666389) is S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)Nc1cccc(N2CC(CSC(C)=O)CC2=O)c1.
What is the InChIKey of S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is SIDWPYIMDGUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(18)16-13-4-3-5-14(7-13)17-8-12(6-15(17)20)9-21-11(2)19/h3-5,7,12H,6,8-9H2,1-2H3,(H,16,18).
What are the key properties of S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 306.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).