A1E1J

7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid

Created:	2025-12-02
Last modified:	2025-12-10

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	16

2D diagram of A1E1J

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Chemical Component Summary
Name	7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid
Formula	C₁₅ H₉ Br Cl N O₂ S
Molecular Weight	382.659
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl
InChI	InChI	1.06	InChI=1S/C15H9BrClNO2S/c16-11-7-8(17)6-10-12(14(15(19)20)21-13(10)11)18-9-4-2-1-3-5-9/h1-7,18H,(H,19,20)
InChIKey	InChI	1.06	OCWRDSJSPCXCEU-UHFFFAOYSA-N

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.