[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone

C26H27N3O4S — CID 21473597

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone
SMILESO=C(C1=CNN(OCCN2CCCCC2)C=C1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C26H27N3O4S/c30-20-6-4-18(5-7-20)26-24(22-9-8-21(31)16-23(22)34-26)25(32)19-10-13-29(27-17-19)33-15-14-28-11-2-1-3-12-28/h4-10,13,16-17,27,30-31H,1-3,11-12,14-15H2
InChIKeyDHUCQEDJYIJXBY-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.80
Rot. Bonds7

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone (PubChem CID 21473597) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone
PubChem CID21473597
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone
SMILESO=C(C1=CNN(OCCN2CCCCC2)C=C1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C26H27N3O4S/c30-20-6-4-18(5-7-20)26-24(22-9-8-21(31)16-23(22)34-26)25(32)19-10-13-29(27-17-19)33-15-14-28-11-2-1-3-12-28/h4-10,13,16-17,27,30-31H,1-3,11-12,14-15H2
InChIKeyDHUCQEDJYIJXBY-UHFFFAOYSA-N
XLogP4.80
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
(2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
CID 89269734
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182670
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;2-propylpentanoic acid
CID 44514427
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone (CID 21473597) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone is O=C(C1=CNN(OCCN2CCCCC2)C=C1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone?
The InChIKey is DHUCQEDJYIJXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-20-6-4-18(5-7-20)26-24(22-9-8-21(31)16-23(22)34-26)25(32)19-10-13-29(27-17-19)33-15-14-28-11-2-1-3-12-28/h4-10,13,16-17,27,30-31H,1-3,11-12,14-15H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone has a molecular weight of 477.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-(2-piperidin-1-ylethoxy)-1H-pyridazin-5-yl]methanone is sourced from PubChem (CID 21473597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).