3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid

C14H15NO4S — CID 66137609

IUPAC3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H15NO4S/c1-9(7-13(17)18)20-11-8-12(16)15(14(11)19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,17,18)
InChIKeyYSBCZTSOVIZYJG-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.91
Rot. Bonds5

About 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid

3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid (PubChem CID 66137609) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
PubChem CID66137609
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H15NO4S/c1-9(7-13(17)18)20-11-8-12(16)15(14(11)19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,17,18)
InChIKeyYSBCZTSOVIZYJG-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxo-1-phenylazolidin-3-ylthio)propanoic acid
CID 2732737
{[1-(3-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}acetic acid
CID 2827720
3-[(2-Hydroxyethyl)thio]-1-phenyl-2,5-pyrrolidinedione
CID 2979343
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
[1-(4-Bromo-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2827707
[1-(4-Fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2877333
4-(2-Anilino-2-oxoethyl)sulfanylbutanoic acid
CID 1811563
{[1-(4-Chlorophenyl)-2,5-dioxopyrrolidin-3-YL]thio}acetic acid
CID 2827715
2,5-Pyrrolidinedione, 1-phenyl-3-(phenylthio)-
CID 305313
2,5-Pyrrolidinedione, 3-(cyclohexylsulfonyl)-1-phenyl-
CID 3059892
2-((2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl)acetic acid
CID 2732735
1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl thiocyanate
CID 2960036

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid (CID 66137609) is 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid is CC(CC(=O)O)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid?
The InChIKey is YSBCZTSOVIZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9(7-13(17)18)20-11-8-12(16)15(14(11)19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,17,18).
What are the key properties of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid?
3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid has a molecular weight of 293.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66137609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).