methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate

C18H18BrNO4S — CID 46548091

IUPACmethyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC2c2cccs2)c(Br)c1
InChIInChI=1S/C18H18BrNO4S/c1-23-18(22)12-6-7-15(13(19)10-12)24-11-17(21)20-8-2-4-14(20)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8,11H2,1H3
InChIKeyPIQWKXZCJMTCFJ-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate

methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate (PubChem CID 46548091) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
PubChem CID46548091
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namemethyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC2c2cccs2)c(Br)c1
InChIInChI=1S/C18H18BrNO4S/c1-23-18(22)12-6-7-15(13(19)10-12)24-11-17(21)20-8-2-4-14(20)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8,11H2,1H3
InChIKeyPIQWKXZCJMTCFJ-UHFFFAOYSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43075476
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
2-[2-ethoxy-4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 125152460
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate (CID 46548091) is methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCCC2c2cccs2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate?
The InChIKey is PIQWKXZCJMTCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-23-18(22)12-6-7-15(13(19)10-12)24-11-17(21)20-8-2-4-14(20)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8,11H2,1H3.
What are the key properties of methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate?
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate has a molecular weight of 424.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate is sourced from PubChem (CID 46548091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).