A1IAK

[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone

Created:	2024-05-07
Last modified:	2025-04-16

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1 entries where A1IAK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	22

2D diagram of A1IAK

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Chemical Component Summary
Name	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
Synonyms	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-(propylamino)phenyl]methanone
Systematic Name (OpenEye OEToolkits)	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
Formula	C₂₄ H₂₁ N O₃ S
Molecular Weight	403.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	2.0.7	CCCNc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
Canonical SMILES	CACTVS	3.385	CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCNc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
InChI	InChI	1.06	InChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3
InChIKey	InChI	1.06	GIGLPXYZZURWTH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172916348

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.