[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxidanylidene-butan-2-yl] pyridine-3-carboxylate

Systemtic Name: [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxidanylidene-butan-2-yl] pyridine-3-carboxylate Openeye Name: 1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g]benzothiophen-2-yl)carbamoyl]propyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] ester IUPAC Name: [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid 1-[(3-carbethoxy-4,5-dihydrobenzo[g]benzothiophen-2-yl)carbamoyl]propyl ester Formula: C25H24N2O5S MolecularWeight: 464.53346

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C(=O)OCC)OC(=O)C4=CN=CC=C4

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C(=O)OCC)OC(=O)C4=CN=CC=C4

InChI

InChI=1S/C25H24N2O5S/c1-3-19(32-24(29)16-9-7-13-26-14-16)22(28)27-23-20(25(30)31-4-2)18-12-11-15-8-5-6-10-17(15)21(18)33-23/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,27,28)