(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C16H20BrNO3S — CID 2343724

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCCC2)c(C)cc1Br
InChIInChI=1S/C16H20BrNO3S/c1-11-8-14(12(2)7-13(11)17)22-10-16(20)21-9-15(19)18-5-3-4-6-18/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPFUSCIIIHTWKFB-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.32
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2343724) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2343724
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCCC2)c(C)cc1Br
InChIInChI=1S/C16H20BrNO3S/c1-11-8-14(12(2)7-13(11)17)22-10-16(20)21-9-15(19)18-5-3-4-6-18/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPFUSCIIIHTWKFB-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 24979518
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
Ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
CID 16540015
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4845179
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)acetamide
CID 56364219
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343457
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343458
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343515

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2343724) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N2CCCC2)c(C)cc1Br.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is PFUSCIIIHTWKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c1-11-8-14(12(2)7-13(11)17)22-10-16(20)21-9-15(19)18-5-3-4-6-18/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 386.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2343724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).