A1AYC

(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone

Created:	2024-07-11
Last modified:	2025-03-26

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1 entries where A1AYC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	5

2D diagram of A1AYC

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Chemical Component Summary
Name	(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone
Systematic Name (OpenEye OEToolkits)	(5-~{tert}-butylthiophen-2-yl)-pyrrolidin-1-yl-methanone
Formula	C₁₃ H₁₉ N O S
Molecular Weight	237.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(s1)C(C)(C)C)N1CCCC1
SMILES	CACTVS	3.385	CC(C)(C)c1sc(cc1)C(=O)N2CCCC2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(s1)C(=O)N2CCCC2
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1sc(cc1)C(=O)N2CCCC2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(s1)C(=O)N2CCCC2
InChI	InChI	1.06	InChI=1S/C13H19NOS/c1-13(2,3)11-7-6-10(16-11)12(15)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3
InChIKey	InChI	1.06	NMXUYRLEYFWAEC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2741532
ChEMBL	CHEMBL1573062

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