methyl 7-chloranyl-3-oxidanylidene-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: methyl 7-chloranyl-3-oxidanylidene-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 7-chloro-3-oxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate CAS Name: 7-chloro-3-oxo-4-[3-(4-phenyl-1-piperazinyl)propyl]-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 7-chloro-3-oxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate Traditional Name: 7-chloro-3-keto-4-[3-(4-phenylpiperazino)propyl]-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C24H27ClN2O4S MolecularWeight: 475.00018

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C(=O)COC2=C(S1)C=C(C=C2)Cl)CCCN3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1(C(=O)COC2=C(S1)C=C(C=C2)Cl)CCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C24H27ClN2O4S/c1-30-23(29)24(22(28)17-31-20-9-8-18(25)16-21(20)32-24)10-5-11-26-12-14-27(15-13-26)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3