5-(3-methylbutanoyl)-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one

Systemtic Name: 5-(3-methylbutanoyl)-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one Openeye Name: 5-(3-methylbutanoyl)-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one CAS Name: 5-(3-methyl-1-oxobutyl)-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name: 5-(3-methylbutanoyl)-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one Traditional Name: 5-isovaleryl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-one Formula: C21H20F3NO2S MolecularWeight: 407.44921

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N1C(=O)CCSC2=C1C=CC(=C2)C3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

CC(C)CC(=O)N1C(=O)CCSC2=C1C=CC(=C2)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H20F3NO2S/c1-13(2)11-20(27)25-17-8-5-15(12-18(17)28-10-9-19(25)26)14-3-6-16(7-4-14)21(22,23)24/h3-8,12-13H,9-11H2,1-2H3