methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbonylamino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

Systemtic Name: methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbonylamino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Openeye Name: methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate CAS Name: 2-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-oxomethyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Traditional Name: 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid methyl ester Formula: C28H32N3O5S2+ MolecularWeight: 554.70078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CC(C)[NH+]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C28H31N3O5S2/c1-18(2)30-14-13-23-24(17-30)37-27(25(23)28(33)36-3)29-26(32)20-8-10-22(11-9-20)38(34,35)31-15-12-19-6-4-5-7-21(19)16-31/h4-11,18H,12-17H2,1-3H3,(H,29,32)/p+1