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

C28H29NO5S2 — CID 16719865

IUPAC2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESCS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
InChIKeyKUWSWTJKKAYVBV-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.33
Rot. Bonds8

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

2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (PubChem CID 16719865) has the molecular formula C28H29NO5S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
PubChem CID16719865
Molecular FormulaC28H29NO5S2
Molecular Weight523.68 g/mol
Exact Mass523.15
IUPAC Name2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESCS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
InChIKeyKUWSWTJKKAYVBV-UHFFFAOYSA-N
XLogP6.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol (CID 16719865) is 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is CS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
The InChIKey is KUWSWTJKKAYVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol?
2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol has a molecular weight of 523.68 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 16719865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).