A1A5C

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid

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

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1 entries where A1A5C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of A1A5C

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Chemical Component Summary
Name	2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
Formula	C₁₅ H₁₂ N₂ O₂ S₂
Molecular Weight	316.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1ccccc1Sc1ncnc2sc(C)c(C)c21
SMILES	CACTVS	3.385	Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C
Canonical SMILES	CACTVS	3.385	Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C
InChI	InChI	1.06	InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKey	InChI	1.06	TZPXEPYUAQIFRO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1327902
PubChem	2384232
ChEMBL	CHEMBL1327902

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.