[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C16H18BrNO4S — CID 7788748

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCCC2=O)c(C)cc1Br
InChIInChI=1S/C16H18BrNO4S/c1-10-7-13(11(2)6-12(10)17)23-9-16(21)22-8-15(20)18-5-3-4-14(18)19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyOLAMIERATHZLCZ-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.85
Rot. Bonds5

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788748) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788748
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCCC2=O)c(C)cc1Br
InChIInChI=1S/C16H18BrNO4S/c1-10-7-13(11(2)6-12(10)17)23-9-16(21)22-8-15(20)18-5-3-4-14(18)19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyOLAMIERATHZLCZ-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 7788748) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N2CCCC2=O)c(C)cc1Br.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is OLAMIERATHZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-10-7-13(11(2)6-12(10)17)23-9-16(21)22-8-15(20)18-5-3-4-14(18)19/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 400.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).