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

C28H35NO3S — CID 10004700

IUPAC2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(C3CCC(O)CC3)sc2c1
InChIInChI=1S/C28H35NO3S/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29/h4-5,10-13,19,21-22,30-31H,1-3,6-9,14-18H2
InChIKeyKWPUNEFDAWLCAX-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.08
Rot. Bonds7

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

2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 10004700) has the molecular formula C28H35NO3S and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID10004700
Molecular FormulaC28H35NO3S
Molecular Weight465.66 g/mol
Exact Mass465.23
IUPAC Name2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(C3CCC(O)CC3)sc2c1
InChIInChI=1S/C28H35NO3S/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29/h4-5,10-13,19,21-22,30-31H,1-3,6-9,14-18H2
InChIKeyKWPUNEFDAWLCAX-UHFFFAOYSA-N
XLogP6.08
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (CID 10004700) is 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(C3CCC(O)CC3)sc2c1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is KWPUNEFDAWLCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3S/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29/h4-5,10-13,19,21-22,30-31H,1-3,6-9,14-18H2.
What are the key properties of 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 465.66 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 10004700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).