2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid

C37H29BrO5S — CID 70201523

IUPAC2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)c(Br)c3)ccc2OCC(=O)O)cc1OC
InChIInChI=1S/C37H29BrO5S/c1-41-32-17-14-26(21-33(32)42-2)29-19-24(13-16-31(29)43-22-36(39)40)25-12-15-27(30(38)20-25)37-28-10-6-7-11-34(28)44-35(37)18-23-8-4-3-5-9-23/h3-17,19-21H,18,22H2,1-2H3,(H,39,40)
InChIKeyWRTGAUIISYCGIR-UHFFFAOYSA-N
MW665.61 g/mol
LogP9.74
Rot. Bonds10

About 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid

2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid (PubChem CID 70201523) has the molecular formula C37H29BrO5S and a molecular weight of 665.61 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
PubChem CID70201523
Molecular FormulaC37H29BrO5S
Molecular Weight665.61 g/mol
Exact Mass664.09
IUPAC Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)c(Br)c3)ccc2OCC(=O)O)cc1OC
InChIInChI=1S/C37H29BrO5S/c1-41-32-17-14-26(21-33(32)42-2)29-19-24(13-16-31(29)43-22-36(39)40)25-12-15-27(30(38)20-25)37-28-10-6-7-11-34(28)44-35(37)18-23-8-4-3-5-9-23/h3-17,19-21H,18,22H2,1-2H3,(H,39,40)
InChIKeyWRTGAUIISYCGIR-UHFFFAOYSA-N
XLogP9.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid (CID 70201523) is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid is COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)c(Br)c3)ccc2OCC(=O)O)cc1OC.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid?
The InChIKey is WRTGAUIISYCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BrO5S/c1-41-32-17-14-26(21-33(32)42-2)29-19-24(13-16-31(29)43-22-36(39)40)25-12-15-27(30(38)20-25)37-28-10-6-7-11-34(28)44-35(37)18-23-8-4-3-5-9-23/h3-17,19-21H,18,22H2,1-2H3,(H,39,40).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid?
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid has a molecular weight of 665.61 g/mol, XLogP of 9.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid is sourced from PubChem (CID 70201523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).