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

C26H20N2O4S — CID 12992495

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCn2ccnc2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C26H20N2O4S/c29-19-5-1-18(2-6-19)26-24(22-10-7-20(30)15-23(22)33-26)25(31)17-3-8-21(9-4-17)32-14-13-28-12-11-27-16-28/h1-12,15-16,29-30H,13-14H2
InChIKeyXKMXZYOKIVHUEU-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.49
Rot. Bonds7

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone (PubChem CID 12992495) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
PubChem CID12992495
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCn2ccnc2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C26H20N2O4S/c29-19-5-1-18(2-6-19)26-24(22-10-7-20(30)15-23(22)33-26)25(31)17-3-8-21(9-4-17)32-14-13-28-12-11-27-16-28/h1-12,15-16,29-30H,13-14H2
InChIKeyXKMXZYOKIVHUEU-UHFFFAOYSA-N
XLogP5.49
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-Imidazol-1-yl-ethoxy)-benzo[b]thiophene-2-carboxylic acid
CID 13663033
6-(2-Imidazol-1-yl-ethoxy)-3-methyl-benzo[b]thiophene-2-carboxylic acid
CID 13663034
3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397557
1-{2-[2-Methyl-3-(4-trifluoromethyl-phenyl)-benzo[b]thiophen-6-yloxy]-ethyl}-1H-imidazole
CID 22313984
(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10113268
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 11343168
[4-[3-[4-(2-Imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate
CID 12992494
5-[2-(1-Imidazolyl)ethoxy]benzo[b]thiophene-2-carboxylic acid methyl ester
CID 13663016
Methyl 6-(2-imidazol-1-ylethoxy)-3-methyl-1-benzothiophene-2-carboxylate
CID 13663017
[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397563
(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 18626471
(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 18626508

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone (CID 12992495) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCn2ccnc2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The InChIKey is XKMXZYOKIVHUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c29-19-5-1-18(2-6-19)26-24(22-10-7-20(30)15-23(22)33-26)25(31)17-3-8-21(9-4-17)32-14-13-28-12-11-27-16-28/h1-12,15-16,29-30H,13-14H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 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-imidazol-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 12992495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).