1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione

C27H21NO6S — CID 15338687

IUPAC1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C27H21NO6S/c29-18-5-1-17(2-6-18)27-25(21-10-7-19(30)15-22(21)35-27)26(33)16-3-8-20(9-4-16)34-14-13-28-23(31)11-12-24(28)32/h1-10,15,29-30H,11-14H2
InChIKeyUKFTVRPYOHJNLM-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.74
Rot. Bonds7

About 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 15338687) has the molecular formula C27H21NO6S and a molecular weight of 487.53 g/mol. Its IUPAC name is 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID15338687
Molecular FormulaC27H21NO6S
Molecular Weight487.53 g/mol
Exact Mass487.11
IUPAC Name1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C27H21NO6S/c29-18-5-1-17(2-6-18)27-25(21-10-7-19(30)15-22(21)35-27)26(33)16-3-8-20(9-4-16)34-14-13-28-23(31)11-12-24(28)32/h1-10,15,29-30H,11-14H2
InChIKeyUKFTVRPYOHJNLM-UHFFFAOYSA-N
XLogP4.74
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[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-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione (CID 15338687) is 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione is O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is UKFTVRPYOHJNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6S/c29-18-5-1-17(2-6-18)27-25(21-10-7-19(30)15-22(21)35-27)26(33)16-3-8-20(9-4-16)34-14-13-28-23(31)11-12-24(28)32/h1-10,15,29-30H,11-14H2.
What are the key properties of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 487.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 15338687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).