2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Systemtic Name: 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Openeye Name: N-benzyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide CAS Name: 2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name: N-benzyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Traditional Name: N-benzyl-2-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide Formula: C23H23N3O3S2 MolecularWeight: 453.57702

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=O)CSC3=CC=CC=[N+]3[O-])C(=O)NCC4=CC=CC=C4

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)CSC3=CC=CC=[N+]3[O-])C(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C23H23N3O3S2/c27-19(15-30-20-12-6-7-13-26(20)29)25-23-21(17-10-4-5-11-18(17)31-23)22(28)24-14-16-8-2-1-3-9-16/h1-3,6-9,12-13H,4-5,10-11,14-15H2,(H,24,28)(H,25,27)