9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid

C23H24O5S — CID 19830789

IUPAC9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C23H24O5S/c24-16-10-8-15(9-11-16)23-22(18-13-12-17(25)14-20(18)29-23)19(26)6-4-2-1-3-5-7-21(27)28/h8-14,24-25H,1-7H2,(H,27,28)
InChIKeyXJKFLEKIOQTHNA-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.98
Rot. Bonds10

About 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid

9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid (PubChem CID 19830789) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid
PubChem CID19830789
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Name9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C23H24O5S/c24-16-10-8-15(9-11-16)23-22(18-13-12-17(25)14-20(18)29-23)19(26)6-4-2-1-3-5-7-21(27)28/h8-14,24-25H,1-7H2,(H,27,28)
InChIKeyXJKFLEKIOQTHNA-UHFFFAOYSA-N
XLogP5.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one
CID 15365525
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
CID 127049518
2-[2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 159376514
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
CID 144647332
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 15338687
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone
CID 20687246
6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid
CID 22718037
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
CID 57261606

Frequently Asked Questions

What is the IUPAC name of 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid?
The IUPAC name of 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid (CID 19830789) is 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid.
What is the SMILES notation for 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid?
The canonical SMILES for 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid?
The InChIKey is XJKFLEKIOQTHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c24-16-10-8-15(9-11-16)23-22(18-13-12-17(25)14-20(18)29-23)19(26)6-4-2-1-3-5-7-21(27)28/h8-14,24-25H,1-7H2,(H,27,28).
What are the key properties of 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid?
9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid has a molecular weight of 412.51 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid is sourced from PubChem (CID 19830789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).