3-[[3-ethyl-3-(2-oxidanylidenebutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]propane-1-sulfonic acid

Systemtic Name: 3-[[3-ethyl-3-(2-oxidanylidenebutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]propane-1-sulfonic acid Openeye Name: 3-[[3-ethyl-3-(2-oxobutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]propane-1-sulfonic acid CAS Name: 3-[[3-ethyl-3-(2-oxobutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]-1-propanesulfonic acid IUPAC Name: 3-[[3-ethyl-3-(2-oxobutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]propane-1-sulfonic acid Traditional Name: 3-[[3-ethyl-3-(2-ketobutyl)-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-7-yl]oxy]propane-1-sulfonic acid Formula: C24H31NO5S2 MolecularWeight: 477.63664

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CC1(CSC2=C(C=C(C=C2)OCCCS(=O)(=O)O)C(N1)C3=CC=CC=C3)CC

Isomeric SMILES

CCC(=O)CC1(CSC2=C(C=C(C=C2)OCCCS(=O)(=O)O)C(N1)C3=CC=CC=C3)CC

InChI

InChI=1S/C24H31NO5S2/c1-3-19(26)16-24(4-2)17-31-22-12-11-20(30-13-8-14-32(27,28)29)15-21(22)23(25-24)18-9-6-5-7-10-18/h5-7,9-12,15,23,25H,3-4,8,13-14,16-17H2,1-2H3,(H,27,28,29)