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

C27H27NO3S — CID 15429026

IUPAC2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2
InChIKeyAMGFCHULXKRDJH-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.93
Rot. Bonds7

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

2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (PubChem CID 15429026) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
PubChem CID15429026
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2
InChIKeyAMGFCHULXKRDJH-UHFFFAOYSA-N
XLogP6.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (CID 15429026) is 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1.
What is the InChIKey of 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The InChIKey is AMGFCHULXKRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2.
What are the key properties of 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol has a molecular weight of 445.58 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 15429026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).