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

Systemtic Name: [2-[4-[(4-phenylphenyl)carbonylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-3-sulfonate Openeye Name: [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-3-sulfonate CAS Name: 3-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-3-sulfonate Traditional Name: thiophene-3-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=CSC=C3)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

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

InChI

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