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

C14H14BrNO4S — CID 51568628

IUPACethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CC(=O)N(c2ccccc2Br)C1=O
InChIInChI=1S/C14H14BrNO4S/c1-2-20-13(18)8-21-11-7-12(17)16(14(11)19)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyBFHMTMGZFJYCKJ-LLVKDONJSA-N
MW372.24 g/mol
LogP2.38
Rot. Bonds5

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

ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 51568628) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID51568628
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Nameethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CC(=O)N(c2ccccc2Br)C1=O
InChIInChI=1S/C14H14BrNO4S/c1-2-20-13(18)8-21-11-7-12(17)16(14(11)19)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyBFHMTMGZFJYCKJ-LLVKDONJSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-1-(2-bromophenyl)-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-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
ethyl 2-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568510
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-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860579
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
CID 66525512
2-[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 2215401
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 51568628) is ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is CCOC(=O)CS[C@@H]1CC(=O)N(c2ccccc2Br)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is BFHMTMGZFJYCKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-2-20-13(18)8-21-11-7-12(17)16(14(11)19)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 372.24 g/mol, XLogP of 2.38, 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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 51568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).