[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone

C28H26FNO3S — CID 122631791

IUPAC[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
SMILESCCC1CN(CCOc2ccc(C(=O)c3c(-c4ccc(F)cc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C28H26FNO3S/c1-2-18-16-30(17-18)13-14-33-23-10-5-19(6-11-23)27(32)26-24-12-9-22(31)15-25(24)34-28(26)20-3-7-21(29)8-4-20/h3-12,15,18,31H,2,13-14,16-17H2,1H3
InChIKeyFYGBSDZIBHNMFZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.36
Rot. Bonds8

About [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone

[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone (PubChem CID 122631791) has the molecular formula C28H26FNO3S and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
PubChem CID122631791
Molecular FormulaC28H26FNO3S
Molecular Weight475.59 g/mol
Exact Mass475.16
IUPAC Name[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
SMILESCCC1CN(CCOc2ccc(C(=O)c3c(-c4ccc(F)cc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C28H26FNO3S/c1-2-18-16-30(17-18)13-14-33-23-10-5-19(6-11-23)27(32)26-24-12-9-22(31)15-25(24)34-28(26)20-3-7-21(29)8-4-20/h3-12,15,18,31H,2,13-14,16-17H2,1H3
InChIKeyFYGBSDZIBHNMFZ-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]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

[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631792
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
CID 57145773
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;2-propylpentanoic acid
CID 44514427
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 15338687
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
CID 56976026
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone (CID 122631791) is [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone is CCC1CN(CCOc2ccc(C(=O)c3c(-c4ccc(F)cc4)sc4cc(O)ccc34)cc2)C1.
What is the InChIKey of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?
The InChIKey is FYGBSDZIBHNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3S/c1-2-18-16-30(17-18)13-14-33-23-10-5-19(6-11-23)27(32)26-24-12-9-22(31)15-25(24)34-28(26)20-3-7-21(29)8-4-20/h3-12,15,18,31H,2,13-14,16-17H2,1H3.
What are the key properties of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 122631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).