1-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)-3-(3-methylbutyl)urea

Systemtic Name: 1-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)-3-(3-methylbutyl)urea Openeye Name: 1-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-isopentyl-urea CAS Name: 1-(5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-3-(3-methylbutyl)urea IUPAC Name: 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(3-methylbutyl)urea Traditional Name: 1-(5-ethyl-6-keto-benzo[b][1,4]benzothiazepin-3-yl)-3-isoamyl-urea Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)NC(=O)NCCC(C)C)SC3=CC=CC=C3C1=O

Isomeric SMILES

CCN1C2=C(C=CC(=C2)NC(=O)NCCC(C)C)SC3=CC=CC=C3C1=O

InChI

InChI=1S/C21H25N3O2S/c1-4-24-17-13-15(23-21(26)22-12-11-14(2)3)9-10-19(17)27-18-8-6-5-7-16(18)20(24)25/h5-10,13-14H,4,11-12H2,1-3H3,(H2,22,23,26)