ethyl 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C27H28N3O3S2+ MolecularWeight: 506.65952

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C27H27N3O3S2/c1-2-33-27(32)24-20(18-8-4-3-5-9-18)17-34-26(24)29-23(31)16-30-14-12-19(13-15-30)25-28-21-10-6-7-11-22(21)35-25/h3-11,17,19H,2,12-16H2,1H3,(H,29,31)/p+1