3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

C25H25NO3S — CID 70148044

IUPAC3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
SMILESCc1ccc(OCCN(C)C)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C25H25NO3S/c1-16-4-10-20(29-13-12-26(2)3)15-22(16)24-21-11-9-19(28)14-23(21)30-25(24)17-5-7-18(27)8-6-17/h4-11,14-15,27-28H,12-13H2,1-3H3
InChIKeyOPQXEVPAMGSVJW-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.90
Rot. Bonds6

About 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (PubChem CID 70148044) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
PubChem CID70148044
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
SMILESCc1ccc(OCCN(C)C)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C25H25NO3S/c1-16-4-10-20(29-13-12-26(2)3)15-22(16)24-21-11-9-19(28)14-23(21)30-25(24)17-5-7-18(27)8-6-17/h4-11,14-15,27-28H,12-13H2,1-3H3
InChIKeyOPQXEVPAMGSVJW-UHFFFAOYSA-N
XLogP5.90
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol 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

Arzoxifene
CID 179337
2-(4-Hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 9935633
2-Phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 15429026
2-(4-Fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 23648275
2-(4-Hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 9935632
2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
11-[4-(2-Piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol
CID 10254189
6-Hydroxy-3-(3-methoxy-4-((1-pyrrolidinyl)methyl)benzyl)-2-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)benzo(b)thiophene
CID 10482478
[6-Hydroxy-2-(2-methylphenyl)-1-benzothien-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanone
CID 10648096
2-(4-Isopropylphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol
CID 44427404
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
2-(4-Hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 10004700

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The IUPAC name of 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (CID 70148044) is 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The canonical SMILES for 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is Cc1ccc(OCCN(C)C)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The InChIKey is OPQXEVPAMGSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-16-4-10-20(29-13-12-26(2)3)15-22(16)24-21-11-9-19(28)14-23(21)30-25(24)17-5-7-18(27)8-6-17/h4-11,14-15,27-28H,12-13H2,1-3H3.
What are the key properties of 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol has a molecular weight of 419.55 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 70148044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).