7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran

C21H21BrO3S2 — CID 139576520

IUPAC7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
SMILESCS/C(=C\c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C21H21BrO3S2/c1-13-7-17(11-20(26-3)27(4)23)19(8-14(13)2)25-12-15-9-16-5-6-24-21(16)18(22)10-15/h5-11H,12H2,1-4H3/b20-11+
InChIKeyJLUWOEGSDDACQD-RGVLZGJSSA-N
MW465.43 g/mol
LogP6.43
Rot. Bonds6

About 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran

7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran (PubChem CID 139576520) has the molecular formula C21H21BrO3S2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
PubChem CID139576520
Molecular FormulaC21H21BrO3S2
Molecular Weight465.43 g/mol
Exact Mass464.01
IUPAC Name7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
SMILESCS/C(=C\c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C21H21BrO3S2/c1-13-7-17(11-20(26-3)27(4)23)19(8-14(13)2)25-12-15-9-16-5-6-24-21(16)18(22)10-15/h5-11H,12H2,1-4H3/b20-11+
InChIKeyJLUWOEGSDDACQD-RGVLZGJSSA-N
XLogP6.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran 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

(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561607
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
CID 146237096
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
CID 139576261
dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
CID 159405498
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561590
7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran
CID 175480091
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561507
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561489
lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
CID 167658234
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-fluorobenzaldehyde
CID 139560643
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran?
The IUPAC name of 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran (CID 139576520) is 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran.
What is the SMILES notation for 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran?
The canonical SMILES for 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran is CS/C(=C\c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)S(C)=O.
What is the InChIKey of 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran?
The InChIKey is JLUWOEGSDDACQD-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H21BrO3S2/c1-13-7-17(11-20(26-3)27(4)23)19(8-14(13)2)25-12-15-9-16-5-6-24-21(16)18(22)10-15/h5-11H,12H2,1-4H3/b20-11+.
What are the key properties of 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran?
7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran has a molecular weight of 465.43 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran is sourced from PubChem (CID 139576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).