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

C29H32N2O4S — CID 22753319

IUPAC[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
SMILESCN(C)CCOc1ccc(C(=O)c2c(-c3ccc(OCCN(C)C)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H32N2O4S/c1-30(2)15-17-34-23-10-5-20(6-11-23)28(33)27-25-14-9-22(32)19-26(25)36-29(27)21-7-12-24(13-8-21)35-18-16-31(3)4/h5-14,19,32H,15-18H2,1-4H3
InChIKeyCQGCUMBFLXUSSN-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.39
Rot. Bonds11

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

[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone (PubChem CID 22753319) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
PubChem CID22753319
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
SMILESCN(C)CCOc1ccc(C(=O)c2c(-c3ccc(OCCN(C)C)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H32N2O4S/c1-30(2)15-17-34-23-10-5-20(6-11-23)28(33)27-25-14-9-22(32)19-26(25)36-29(27)21-7-12-24(13-8-21)35-18-16-31(3)4/h5-14,19,32H,15-18H2,1-4H3
InChIKeyCQGCUMBFLXUSSN-UHFFFAOYSA-N
XLogP5.39
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
CID 144647332
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 15294979
1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
CID 19362928
(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
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
CID 127049518
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 [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone (CID 22753319) is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone is CN(C)CCOc1ccc(C(=O)c2c(-c3ccc(OCCN(C)C)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone?
The InChIKey is CQGCUMBFLXUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-30(2)15-17-34-23-10-5-20(6-11-23)28(33)27-25-14-9-22(32)19-26(25)36-29(27)21-7-12-24(13-8-21)35-18-16-31(3)4/h5-14,19,32H,15-18H2,1-4H3.
What are the key properties of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone?
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone has a molecular weight of 504.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 22753319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).