[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone

C25H23NO5S — CID 20687246

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone
SMILESCNCC(O)COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H23NO5S/c1-26-13-19(29)14-31-20-9-4-15(5-10-20)24(30)23-21-11-8-18(28)12-22(21)32-25(23)16-2-6-17(27)7-3-16/h2-12,19,26-29H,13-14H2,1H3
InChIKeyFDXGVRPIMLWNGI-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.17
Rot. Bonds8

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone (PubChem CID 20687246) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone
PubChem CID20687246
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone
SMILESCNCC(O)COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H23NO5S/c1-26-13-19(29)14-31-20-9-4-15(5-10-20)24(30)23-21-11-8-18(28)12-22(21)32-25(23)16-2-6-17(27)7-3-16/h2-12,19,26-29H,13-14H2,1H3
InChIKeyFDXGVRPIMLWNGI-UHFFFAOYSA-N
XLogP4.17
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone with MolForge

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Related Compounds

(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
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
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-[methyl(pentyl)amino]ethoxy]phenyl]methanone
CID 144647332
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
CID 176973048
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
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
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone
CID 19049982

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone (CID 20687246) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone is CNCC(O)COc1ccc(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-hydroxy-3-(methylamino)propoxy]phenyl]methanone?
The InChIKey is FDXGVRPIMLWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-26-13-19(29)14-31-20-9-4-15(5-10-20)24(30)23-21-11-8-18(28)12-22(21)32-25(23)16-2-6-17(27)7-3-16/h2-12,19,26-29H,13-14H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone has a molecular weight of 449.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 20687246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).