ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C16H19NO4S — CID 51568500

IUPACethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C16H19NO4S/c1-4-21-15(19)9-22-13-8-14(18)17(16(13)20)12-6-5-10(2)7-11(12)3/h5-7,13H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyIFCBCENYNYPYER-CYBMUJFWSA-N
MW321.40 g/mol
LogP2.23
Rot. Bonds5

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

ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 51568500) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID51568500
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C16H19NO4S/c1-4-21-15(19)9-22-13-8-14(18)17(16(13)20)12-6-5-10(2)7-11(12)3/h5-7,13H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyIFCBCENYNYPYER-CYBMUJFWSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860579
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
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
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-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2367488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 51568500) is ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is CCOC(=O)CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is IFCBCENYNYPYER-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-21-15(19)9-22-13-8-14(18)17(16(13)20)12-6-5-10(2)7-11(12)3/h5-7,13H,4,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 321.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 51568500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).