methyl 2-(3-phenylsulfanylpropanoylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

Systemtic Name: methyl 2-(3-phenylsulfanylpropanoylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Openeye Name: methyl 6-isopropyl-2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate CAS Name: 2-[[1-oxo-3-(phenylthio)propyl]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-(3-phenylsulfanylpropanoylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Traditional Name: 6-isopropyl-2-[3-(phenylthio)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid methyl ester Formula: C21H27N2O3S2+ MolecularWeight: 419.58068

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CCSC3=CC=CC=C3

Isomeric SMILES

CC(C)[NH+]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CCSC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O3S2/c1-14(2)23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,22,24)/p+1