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

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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).