3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: 3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl 3-hydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate CAS Name: 3-hydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl ester IUPAC Name: 3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl 3-hydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-hydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-[4-(2-pyrimidyl)piperazino]propyl ester Formula: C23H30N4O5S MolecularWeight: 474.5731

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCN3CCN(CC3)C4=NC=CC=N4)O

Isomeric SMILES

CC1C(C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCN3CCN(CC3)C4=NC=CC=N4)O

InChI

InChI=1S/C23H30N4O5S/c1-16-20(28)21(33-19-15-17(30-2)5-6-18(19)32-16)22(29)31-14-4-9-26-10-12-27(13-11-26)23-24-7-3-8-25-23/h3,5-8,15-16,20-21,28H,4,9-14H2,1-2H3