QAI

5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid

Created:	2023-03-29
Last modified:	2024-03-27

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1 entries where QAI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	23

2D diagram of QAI

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Chemical Component Summary
Name	5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Formula	C₂₃ H₁₆ Cl N O₄ S₂
Molecular Weight	469.96
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(sc3C(=O)O)c4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(sc3C(=O)O)c4ccc(cc4)Cl
InChI	InChI	1.06	InChI=1S/C23H16ClNO4S2/c24-18-10-6-17(7-11-18)21-14-20(22(30-21)23(26)27)25-31(28,29)19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-14,25H,(H,26,27)
InChIKey	InChI	1.06	SMUIBJWACXFLOC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171037344

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.