(E)-2-azanyl-4-[6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]-4-oxidanylidene-but-2-enoic acid

Systemtic Name: (E)-2-azanyl-4-[6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]-4-oxidanylidene-but-2-enoic acid Openeye Name: (E)-2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolyl]-4-oxo-but-2-enoic acid CAS Name: (E)-2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinyl]-4-oxo-2-butenoic acid IUPAC Name: (E)-2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoic acid Traditional Name: (E)-2-amino-4-[6-bromo-1-keto-2-(4-mesylbenzyl)-4-phenyl-3-isoquinolyl]-4-keto-but-2-enoic acid Formula: C27H21BrN2O6S MolecularWeight: 581.43444

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)C=C(C(=O)O)N

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)/C=C(\C(=O)O)/N

InChI

InChI=1S/C27H21BrN2O6S/c1-37(35,36)19-10-7-16(8-11-19)15-30-25(23(31)14-22(29)27(33)34)24(17-5-3-2-4-6-17)21-13-18(28)9-12-20(21)26(30)32/h2-14H,15,29H2,1H3,(H,33,34)/b22-14+