8-azanyl-5-oxidanylidene-9-(3-phenyl-2-sulfanyl-propanoyl)-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid

Systemtic Name: 8-azanyl-5-oxidanylidene-9-(3-phenyl-2-sulfanyl-propanoyl)-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid Openeye Name: 8-amino-5-oxo-9-(3-phenyl-2-sulfanyl-propanoyl)-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid CAS Name: 8-amino-9-(2-mercapto-1-oxo-3-phenylpropyl)-5-oxo-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid IUPAC Name: 8-amino-5-oxo-9-(3-phenyl-2-sulfanylpropanoyl)-12bH-azepino[2,1-a]isoquinoline-7-carboxylic acid Traditional Name: 8-amino-5-keto-9-(2-mercapto-3-phenyl-propanoyl)-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)C2=C3C(=CC=C2)C4C=CC=CC(=O)N4C(=C3N)C(=O)O)S

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)C2=C3C(=CC=C2)C4C=CC=CC(=O)N4C(=C3N)C(=O)O)S

InChI

InChI=1S/C24H20N2O4S/c25-21-20-15(17-11-4-5-12-19(27)26(17)22(21)24(29)30)9-6-10-16(20)23(28)18(31)13-14-7-2-1-3-8-14/h1-12,17-18,31H,13,25H2,(H,29,30)