3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

C22H17BrO3S — CID 86730652

IUPAC3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrO3S/c1-24-16-7-3-14(4-8-16)22-21(26-17-9-5-15(23)6-10-17)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3
InChIKeyPRWXTAOIRKIQHF-UHFFFAOYSA-N
MW441.35 g/mol
LogP7.14
Rot. Bonds5

About 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (PubChem CID 86730652) has the molecular formula C22H17BrO3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
PubChem CID86730652
Molecular FormulaC22H17BrO3S
Molecular Weight441.35 g/mol
Exact Mass440.01
IUPAC Name3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrO3S/c1-24-16-7-3-14(4-8-16)22-21(26-17-9-5-15(23)6-10-17)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3
InChIKeyPRWXTAOIRKIQHF-UHFFFAOYSA-N
XLogP7.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
6-methoxy-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzothiophene
CID 10741585
2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
CID 141409052
3-(4-bromophenyl)-6-methoxy-1-benzothiophene
CID 15422641
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 123339946

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The IUPAC name of 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (CID 86730652) is 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.
What is the SMILES notation for 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The canonical SMILES for 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is COc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The InChIKey is PRWXTAOIRKIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO3S/c1-24-16-7-3-14(4-8-16)22-21(26-17-9-5-15(23)6-10-17)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3.
What are the key properties of 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene has a molecular weight of 441.35 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is sourced from PubChem (CID 86730652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).