2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol

C27H26BrNO3S — CID 16720250

IUPAC2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2
InChIKeyFLWLHDOBICBSTN-UHFFFAOYSA-N
MW524.48 g/mol
LogP7.69
Rot. Bonds7

About 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol

2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (PubChem CID 16720250) has the molecular formula C27H26BrNO3S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
PubChem CID16720250
Molecular FormulaC27H26BrNO3S
Molecular Weight524.48 g/mol
Exact Mass523.08
IUPAC Name2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2
InChIKeyFLWLHDOBICBSTN-UHFFFAOYSA-N
XLogP7.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (CID 16720250) is 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The InChIKey is FLWLHDOBICBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2.
What are the key properties of 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol has a molecular weight of 524.48 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 16720250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).