ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate; methanesulfonic acid

Systemtic Name: ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate; methanesulfonic acid Openeye Name: ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate; methanesulfonic acid CAS Name: methanesulfonic acid; N-[5-(4-methyl-1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamic acid ethyl ester IUPAC Name: ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate; methanesulfonic acid Traditional Name: mesylic acid; N-[5-(4-methylpiperazino)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamic acid ethyl ester Formula: C24H35N3O8S3 MolecularWeight: 589.745

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C22H27N3O2S.2CH4O3S/c1-3-27-22(26)23-17-8-9-21-18(15-17)19(25-12-10-24(2)11-13-25)14-16-6-4-5-7-20(16)28-21;2*1-5(2,3)4/h4-9,15,19H,3,10-14H2,1-2H3,(H,23,26);2*1H3,(H,2,3,4)