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

C41H55NO4S — CID 127049518

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
SMILESCCCCCCCCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C41H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-42-29-30-46-36-25-20-32(21-26-36)40(45)39-37-27-24-35(44)31-38(37)47-41(39)33-18-22-34(43)23-19-33/h18-27,31,42-44H,2-17,28-30H2,1H3
InChIKeyGFCFUOCRAPFTJE-UHFFFAOYSA-N
MW657.96 g/mol
LogP11.44
Rot. Bonds24

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone (PubChem CID 127049518) has the molecular formula C41H55NO4S and a molecular weight of 657.96 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
PubChem CID127049518
Molecular FormulaC41H55NO4S
Molecular Weight657.96 g/mol
Exact Mass657.39
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
SMILESCCCCCCCCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C41H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-42-29-30-46-36-25-20-32(21-26-36)40(45)39-37-27-24-35(44)31-38(37)47-41(39)33-18-22-34(43)23-19-33/h18-27,31,42-44H,2-17,28-30H2,1H3
InChIKeyGFCFUOCRAPFTJE-UHFFFAOYSA-N
XLogP11.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.96
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[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
(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 146512832
(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide
CID 164612122
[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-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
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-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone (CID 127049518) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone is CCCCCCCCCCCCCCCCCCNCCOc1ccc(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-(octadecylamino)ethoxy]phenyl]methanone?
The InChIKey is GFCFUOCRAPFTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-42-29-30-46-36-25-20-32(21-26-36)40(45)39-37-27-24-35(44)31-38(37)47-41(39)33-18-22-34(43)23-19-33/h18-27,31,42-44H,2-17,28-30H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone has a molecular weight of 657.96 g/mol, XLogP of 11.44, 24 rotatable bonds, 3 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-(octadecylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 127049518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).