2-[7-chloranyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanenitrile

Systemtic Name: 2-[7-chloranyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanenitrile Openeye Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetonitrile CAS Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetonitrile IUPAC Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetonitrile Traditional Name: 2-[7-chloro-2-keto-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzothiazepin-3-yl]acetonitrile Formula: C26H25ClN2OS MolecularWeight: 449.0075

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(SC(C1=O)CC#N)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(SC(C1=O)CC#N)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H25ClN2OS/c1-26(2,3)16-29-22-12-11-18(27)15-21(22)24(31-23(13-14-28)25(29)30)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,23-24H,13,16H2,1-3H3