5-oxidanylidene-8-[(3-phenyl-2-sulfanyl-propanoyl)amino]-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid

Systemtic Name: 5-oxidanylidene-8-[(3-phenyl-2-sulfanyl-propanoyl)amino]-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid Openeye Name: 5-oxo-8-[(3-phenyl-2-sulfanyl-propanoyl)amino]-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid CAS Name: 8-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid IUPAC Name: 5-oxo-8-[(3-phenyl-2-sulfanylpropanoyl)amino]-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid Traditional Name: 5-keto-8-[(2-mercapto-3-phenyl-propanoyl)amino]-12bH-azepin[2,1-a]isoquinoline-7-carboxylic acid Formula: C24H20N2O4S MolecularWeight: 432.4916

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC2=C(N3C(C=CC=CC3=O)C4=CC=CC=C42)C(=O)O)S

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC2=C(N3C(C=CC=CC3=O)C4=CC=CC=C42)C(=O)O)S

InChI

InChI=1S/C24H20N2O4S/c27-20-13-7-6-12-18-16-10-4-5-11-17(16)21(22(24(29)30)26(18)20)25-23(28)19(31)14-15-8-2-1-3-9-15/h1-13,18-19,31H,14H2,(H,25,28)(H,29,30)