3-Quinuclidinyl thiochromane-4-carboxylate

3-Quinuclidinyl thiochromane-4-carboxylate
Identifiers
	IUPAC name 1-azabicyclo[2.2.2]octan-3-yl 3,4-dihydro-2H-1-benzothiopyran-4-carboxylate;
CAS Number	112605-36-4;
PubChem CID	13953381;
ChemSpider	129322734;
CompTox Dashboard (EPA)	DTXSID901336926 ;
Chemical and physical data
Formula	C17H21NO2S
Molar mass	303.42 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES O=C(OC1CN2CCC1CC2)C1CCSc2ccccc21;
	InChI InChI=1S/C17H21NO2S/c19-17(20-15-11-18-8-5-12(15)6-9-18)14-7-10-21-16-4-2-1-3-13(14)16/h1-4,12,14-15H,5-11H2; Key:WKRAGTKCJCJQIR-UHFFFAOYSA-N;

3-Quinuclidinyl thiochromane-4-carboxylate is a research compound which is the most potent muscarinic antagonist known. Tests in vitro showed it to have a binding affinity over 2100 times more potent than 3-quinuclidinyl benzilate (BZ) with an apparent association constant (K_A) of 2.47 picomolar (pM).^[1]^[2]

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Identifiers

IUPAC name 1-azabicyclo[2.2.2]octan-3-yl 3,4-dihydro-2H-1-benzothiopyran-4-carboxylate
CAS Number	112605-36-4
PubChem CID	13953381
ChemSpider	129322734
CompTox Dashboard (EPA)	DTXSID901336926
Chemical and physical data
Formula	C₁₇H₂₁NO₂S
Molar mass	303.42 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES O=C(OC1CN2CCC1CC2)C1CCSc2ccccc21
InChI InChI=1S/C17H21NO2S/c19-17(20-15-11-18-8-5-12(15)6-9-18)14-7-10-21-16-4-2-1-3-13(14)16/h1-4,12,14-15H,5-11H2 Key:WKRAGTKCJCJQIR-UHFFFAOYSA-N