[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone

C29H31NO4S — CID 144647332

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
SMILESCCCCCN(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H31NO4S/c1-3-4-5-16-30(2)17-18-34-24-13-8-20(9-14-24)28(33)27-25-15-12-23(32)19-26(25)35-29(27)21-6-10-22(31)11-7-21/h6-15,19,31-32H,3-5,16-18H2,1-2H3
InChIKeyCEOTYAMFXWQDKZ-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.71
Rot. Bonds11

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone (PubChem CID 144647332) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
PubChem CID144647332
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
SMILESCCCCCN(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H31NO4S/c1-3-4-5-16-30(2)17-18-34-24-13-8-20(9-14-24)28(33)27-25-15-12-23(32)19-26(25)35-29(27)21-6-10-22(31)11-7-21/h6-15,19,31-32H,3-5,16-18H2,1-2H3
InChIKeyCEOTYAMFXWQDKZ-UHFFFAOYSA-N
XLogP6.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
CID 127049518
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
CID 19362928
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 146512832
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 15338687
2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 177266310
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone (CID 144647332) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone is CCCCCN(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone?
The InChIKey is CEOTYAMFXWQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-3-4-5-16-30(2)17-18-34-24-13-8-20(9-14-24)28(33)27-25-15-12-23(32)19-26(25)35-29(27)21-6-10-22(31)11-7-21/h6-15,19,31-32H,3-5,16-18H2,1-2H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone has a molecular weight of 489.64 g/mol, XLogP of 6.71, 11 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-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone is sourced from PubChem (CID 144647332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).