methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-quinoline-3-carboxylate

Systemtic Name: methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-quinoline-3-carboxylate Openeye Name: methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-quinoline-3-carboxylate CAS Name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-4-methyl-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methylquinoline-3-carboxylate Traditional Name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-4-methyl-quinoline-3-carboxylic acid methyl ester Formula: C22H21NO4S MolecularWeight: 395.47144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC2=CC=CC=C12)CSC3=CC4=C(C=C3)OCCCO4)C(=O)OC

Isomeric SMILES

CC1=C(C(=NC2=CC=CC=C12)CSC3=CC4=C(C=C3)OCCCO4)C(=O)OC

InChI

InChI=1S/C22H21NO4S/c1-14-16-6-3-4-7-17(16)23-18(21(14)22(24)25-2)13-28-15-8-9-19-20(12-15)27-11-5-10-26-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3