propan-2-yl 6-methyl-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: propan-2-yl 6-methyl-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 6-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-methyl-2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 6-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-methyl-2-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C20H24N2O4S2 MolecularWeight: 420.54556

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C20H24N2O4S2/c1-12(2)26-20(24)18-14-8-7-13(3)10-15(14)28-19(18)21-16(23)11-27-17-6-4-5-9-22(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,21,23)