2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

C13H13NO4S — CID 2918943

IUPAC2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyRDPIPPDYPKSJQA-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.62
Rot. Bonds4

About 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 2918943) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID2918943
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyRDPIPPDYPKSJQA-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.62
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

2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
2-({[(Cyclohexylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2561826
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylsulfanylbenzoate
CID 8934192
2-[2-[(1,1-Dioxothiolan-3-yl)-propylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 16290279
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-(1-Cyclohexyl-2,5-dioxoazolidin-3-ylthio)benzoic acid
CID 2937638
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-(2-Morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
CID 1249560
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-((1-Methyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 3150950
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 2918943) is 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is CCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is RDPIPPDYPKSJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 2918943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).