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

Systemtic Name: methyl 6-methyl-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C18H20N2O4S2 MolecularWeight: 392.4924

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O4S2/c1-11-6-7-12-13(9-11)26-17(16(12)18(22)24-2)19-14(21)10-25-15-5-3-4-8-20(15)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,21)