2-[5-(2-methoxy-3-oxidanyl-phenyl)-1-(2-methylpropyl)-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoic acid

Systemtic Name: 2-[5-(2-methoxy-3-oxidanyl-phenyl)-1-(2-methylpropyl)-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoic acid Openeye Name: 2-[5-(3-hydroxy-2-methoxy-phenyl)-1-isobutyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid CAS Name: 2-[5-(3-hydroxy-2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid IUPAC Name: 2-[5-(3-hydroxy-2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid Traditional Name: 2-[5-(3-hydroxy-2-methoxy-phenyl)-1-isobutyl-2-keto-5H-4,1-benzothiazepin-3-yl]acetic acid Formula: C22H25NO5S MolecularWeight: 415.5026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=CC=CC=C2C(SC(C1=O)CC(=O)O)C3=C(C(=CC=C3)O)OC

Isomeric SMILES

CC(C)CN1C2=CC=CC=C2C(SC(C1=O)CC(=O)O)C3=C(C(=CC=C3)O)OC

InChI

InChI=1S/C22H25NO5S/c1-13(2)12-23-16-9-5-4-7-14(16)21(29-18(22(23)27)11-19(25)26)15-8-6-10-17(24)20(15)28-3/h4-10,13,18,21,24H,11-12H2,1-3H3,(H,25,26)