[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone

C24H17FO3S — CID 159332548

IUPAC[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESC=COc1ccc(-c2c(C(=O)c3cc(C)cc(F)c3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H17FO3S/c1-3-28-19-7-4-15(5-8-19)22-20-9-6-18(26)13-21(20)29-24(22)23(27)16-10-14(2)11-17(25)12-16/h3-13,26H,1H2,2H3
InChIKeyOFMMVYSWMGMKJU-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.47
Rot. Bonds5

About [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone

[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 159332548) has the molecular formula C24H17FO3S and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID159332548
Molecular FormulaC24H17FO3S
Molecular Weight404.46 g/mol
Exact Mass404.09
IUPAC Name[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESC=COc1ccc(-c2c(C(=O)c3cc(C)cc(F)c3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H17FO3S/c1-3-28-19-7-4-15(5-8-19)22-20-9-6-18(26)13-21(20)29-24(22)23(27)16-10-14(2)11-17(25)12-16/h3-13,26H,1H2,2H3
InChIKeyOFMMVYSWMGMKJU-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate
CID 160899607
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403893
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
CID 139403980
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
[6-hydroxy-3-(2-methylphenyl)-1-benzothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 67599570
2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 139403857
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404089
[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
CID 142412247
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
CID 139403970

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone (CID 159332548) is [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone is C=COc1ccc(-c2c(C(=O)c3cc(C)cc(F)c3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is OFMMVYSWMGMKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO3S/c1-3-28-19-7-4-15(5-8-19)22-20-9-6-18(26)13-21(20)29-24(22)23(27)16-10-14(2)11-17(25)12-16/h3-13,26H,1H2,2H3.
What are the key properties of [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone?
[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 404.46 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 159332548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).