[2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate

Systemtic Name: [2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate Openeye Name: [2-[4-[[(E)-3-(2-naphthyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate CAS Name: 2-thiophenesulfonic acid [2-[4-[[(E)-3-(2-naphthalenyl)-1-oxoprop-2-enyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] thiophene-2-sulfonate Traditional Name: thiophene-2-sulfonic acid [2-[4-[[(E)-3-(2-naphthyl)acryloyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C30H30N2O4S2 MolecularWeight: 546.7002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CS3)CCCCNC(=O)C=CC4=CC5=CC=CC=C5C=C4

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CS3)CCCCNC(=O)/C=C/C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C30H30N2O4S2/c33-29(14-10-23-9-11-24-6-1-2-7-26(24)20-23)31-16-3-4-17-32-18-15-25-12-13-28(21-27(25)22-32)36-38(34,35)30-8-5-19-37-30/h1-2,5-14,19-21H,3-4,15-18,22H2,(H,31,33)/b14-10+