2-[6-[[4-[(E)-thiomorpholin-4-yliminomethyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanoic acid

Systemtic Name: 2-[6-[[4-[(E)-thiomorpholin-4-yliminomethyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanoic acid Openeye Name: 2-[6-[[4-[(E)-thiomorpholinoiminomethyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid CAS Name: 2-[6-[oxo-[4-[(E)-thiomorpholin-4-yliminomethyl]anilino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid IUPAC Name: 2-[6-[[4-[(E)-thiomorpholin-4-yliminomethyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid Traditional Name: 2-[6-[[4-[(E)-thiomorpholinoiminomethyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid Formula: C23H26N4O3S MolecularWeight: 438.54254

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=C(C=C2)C(=O)NC3=CC=C(C=C3)C=NN4CCSCC4)CC(=O)O

Isomeric SMILES

C1CN(CC2=C1C=C(C=C2)C(=O)NC3=CC=C(C=C3)/C=N/N4CCSCC4)CC(=O)O

InChI

InChI=1S/C23H26N4O3S/c28-22(29)16-26-8-7-18-13-19(3-4-20(18)15-26)23(30)25-21-5-1-17(2-6-21)14-24-27-9-11-31-12-10-27/h1-6,13-14H,7-12,15-16H2,(H,25,30)(H,28,29)/b24-14+