ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C15H17NO5S — CID 43860579

IUPACethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(O)cc2C)C1=O
InChIInChI=1S/C15H17NO5S/c1-3-21-14(19)8-22-12-7-13(18)16(15(12)20)11-5-4-10(17)6-9(11)2/h4-6,12,17H,3,7-8H2,1-2H3
InChIKeyWNTREFJEHFAMHR-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 43860579) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID43860579
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Nameethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(O)cc2C)C1=O
InChIInChI=1S/C15H17NO5S/c1-3-21-14(19)8-22-12-7-13(18)16(15(12)20)11-5-4-10(17)6-9(11)2/h4-6,12,17H,3,7-8H2,1-2H3
InChIKeyWNTREFJEHFAMHR-UHFFFAOYSA-N
XLogP1.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate 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

ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568628
ethyl 2-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568510
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
3-(4-ethylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43826728
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43826729
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43827010
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 43860579) is ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is CCOC(=O)CSC1CC(=O)N(c2ccc(O)cc2C)C1=O.
What is the InChIKey of ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is WNTREFJEHFAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-3-21-14(19)8-22-12-7-13(18)16(15(12)20)11-5-4-10(17)6-9(11)2/h4-6,12,17H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 323.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 43860579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).