A1A5B

3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid

Created:	2024-09-09
Last modified:	2025-06-11

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1 entries where A1A5B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of A1A5B

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Chemical Component Summary
Name	3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-(1,3-benzodioxol-5-ylcarbonylamino)thiophene-2-carboxylic acid
Formula	C₁₃ H₉ N O₅ S
Molecular Weight	291.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccsc1C(=O)O)c1ccc2OCOc2c1
SMILES	CACTVS	3.385	OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1C(=O)Nc3ccsc3C(=O)O)OCO2
Canonical SMILES	CACTVS	3.385	OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1C(=O)Nc3ccsc3C(=O)O)OCO2
InChI	InChI	1.06	InChI=1S/C13H9NO5S/c15-12(14-8-3-4-20-11(8)13(16)17)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKey	InChI	1.06	HVMRZQRPAGGWIV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16777952

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