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

C28H27NO5S — CID 67725962

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35(28)33)27(32)19-6-11-23(12-7-19)34-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKeyCCPCNZQEGQQCLW-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.83
Rot. Bonds7

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 67725962) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID67725962
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35(28)33)27(32)19-6-11-23(12-7-19)34-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKeyCCPCNZQEGQQCLW-UHFFFAOYSA-N
XLogP4.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
CID 22753397
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 18182717
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 67725962) is [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is CCPCNZQEGQQCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35(28)33)27(32)19-6-11-23(12-7-19)34-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 489.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 67725962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).