methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate

C20H21BrO5S — CID 67347603

IUPACmethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1
InChIInChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3
InChIKeyJGYSIABSKLWKGF-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.92
Rot. Bonds8

About methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate

methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate (PubChem CID 67347603) has the molecular formula C20H21BrO5S and a molecular weight of 453.35 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
PubChem CID67347603
Molecular FormulaC20H21BrO5S
Molecular Weight453.35 g/mol
Exact Mass452.03
IUPAC Namemethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1
InChIInChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3
InChIKeyJGYSIABSKLWKGF-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate 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-[3-[2-(aminomethyl)phenoxy]phenyl]acetate
CID 54494277
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
CID 67346351
ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate
CID 143849668
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate
CID 58864656
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
CID 66875351
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The IUPAC name of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate (CID 67347603) is methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate is CCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1.
What is the InChIKey of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The InChIKey is JGYSIABSKLWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate has a molecular weight of 453.35 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate is sourced from PubChem (CID 67347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).