(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C23H28N4O3S2 MolecularWeight: 472.62342

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NC(CCSC)C3=NC4=CC=CC=C4N3

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CCSC)C3=NC4=CC=CC=C4N3

InChI

InChI=1S/C23H28N4O3S2/c1-3-32(29,30)27-15-17-9-5-4-8-16(17)14-21(27)23(28)26-20(12-13-31-2)22-24-18-10-6-7-11-19(18)25-22/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,25)(H,26,28)/t20-,21-/m0/s1