S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C15H18N2O3S — CID 168704795

IUPACS-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)Nc1cc(N2CC(SC(C)=O)CC2=O)ccc1C
InChIInChI=1S/C15H18N2O3S/c1-9-4-5-12(6-14(9)16-10(2)18)17-8-13(7-15(17)20)21-11(3)19/h4-6,13H,7-8H2,1-3H3,(H,16,18)
InChIKeyUVYAHBIVWGAUEB-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.34
Rot. Bonds3

About S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704795) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704795
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameS-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)Nc1cc(N2CC(SC(C)=O)CC2=O)ccc1C
InChIInChI=1S/C15H18N2O3S/c1-9-4-5-12(6-14(9)16-10(2)18)17-8-13(7-15(17)20)21-11(3)19/h4-6,13H,7-8H2,1-3H3,(H,16,18)
InChIKeyUVYAHBIVWGAUEB-UHFFFAOYSA-N
XLogP2.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.34
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-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713630
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119

Frequently Asked Questions

What is the IUPAC name of S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704795) is S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)Nc1cc(N2CC(SC(C)=O)CC2=O)ccc1C.
What is the InChIKey of S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is UVYAHBIVWGAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9-4-5-12(6-14(9)16-10(2)18)17-8-13(7-15(17)20)21-11(3)19/h4-6,13H,7-8H2,1-3H3,(H,16,18).
What are the key properties of S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 306.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).