3-(carboxymethyloxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid

Systemtic Name: 3-(carboxymethyloxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid Openeye Name: 3-(carboxymethyloxy)-5-(cyclohexylmethylamino)thieno[3,2-b]benzothiophene-2-carboxylic acid CAS Name: 3-(carboxymethyloxy)-5-(cyclohexylmethylamino)-2-thieno[3,2-b][1]benzothiolecarboxylic acid IUPAC Name: 3-(carboxymethyloxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid Traditional Name: 3-(carboxymethyloxy)-5-(cyclohexylmethylamino)thieno[3,2-b]benzothiophene-2-carboxylic acid Formula: C20H21NO5S2 MolecularWeight: 419.51444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CNC2=CC=CC3=C2SC4=C3SC(=C4OCC(=O)O)C(=O)O

Isomeric SMILES

C1CCC(CC1)CNC2=CC=CC3=C2SC4=C3SC(=C4OCC(=O)O)C(=O)O

InChI

InChI=1S/C20H21NO5S2/c22-14(23)10-26-15-18-17(28-19(15)20(24)25)12-7-4-8-13(16(12)27-18)21-9-11-5-2-1-3-6-11/h4,7-8,11,21H,1-3,5-6,9-10H2,(H,22,23)(H,24,25)