[2-[4-[(4-phenylphenyl)carbonylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate

Systemtic Name: [2-[4-[(4-phenylphenyl)carbonylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate Openeye Name: [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate CAS Name: 2-thiophenesulfonic acid [2-[4-[[oxo-(4-phenylphenyl)methyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate Traditional Name: thiophene-2-sulfonic acid [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C30H30N2O4S2 MolecularWeight: 546.7002

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CS3)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CS3)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H30N2O4S2/c33-30(26-12-10-24(11-13-26)23-7-2-1-3-8-23)31-17-4-5-18-32-19-16-25-14-15-28(21-27(25)22-32)36-38(34,35)29-9-6-20-37-29/h1-3,6-15,20-21H,4-5,16-19,22H2,(H,31,33)