[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C28H26ClNO3S — CID 10719917

IUPAC[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H26ClNO3S/c29-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-30-14-2-1-3-15-30/h4-13,18,31H,1-3,14-17H2
InChIKeyCXNZLOIPQFMHLT-UHFFFAOYSA-N
MW492.04 g/mol
LogP7.02
Rot. Bonds7

About [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10719917) has the molecular formula C28H26ClNO3S and a molecular weight of 492.04 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID10719917
Molecular FormulaC28H26ClNO3S
Molecular Weight492.04 g/mol
Exact Mass491.13
IUPAC Name[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H26ClNO3S/c29-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-30-14-2-1-3-15-30/h4-13,18,31H,1-3,14-17H2
InChIKeyCXNZLOIPQFMHLT-UHFFFAOYSA-N
XLogP7.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10719917) is [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12.
What is the InChIKey of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is CXNZLOIPQFMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO3S/c29-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-30-14-2-1-3-15-30/h4-13,18,31H,1-3,14-17H2.
What are the key properties of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 492.04 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).