RefChem:1084575
bis((E)-but-2-enedioic acid);1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone
Also Known As: C21H23ClN2OS.2C4H4O4.1/2H2O|Ethanone, 1-(8-chloro-10,11-dihydro-10-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (Z)-2-butenedioate, hydrate (2:4:1)|2-Acetyl-8-chloro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate H2O (2:4:1)|C21-H23-Cl-N2-O-S.2C4-H4-O4.1/2H2-O|(E)-but-2-enedioic acid; 1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone
| Molecular Formula | C29H31ClN2O9S |
|---|---|
| Molecular Weight | 618.14386 g/mol |
| LogP | 3.962 |
| Topological Polar Surface Area | 172.75 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 618.14386 |
| Monoisotopic Mass | 618.14386 |
| Heavy Atoms | 42 |
| Complexity | 1319.155 |
Chemical Identifiers
| CAS Number | 66949-53-9 |
|---|---|
| SMILES | CC(=O)C1=CC2=C(SC3=C(C(C2)N4CCN(CC4)C)C=C(C=C3)Cl)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1084575 (CAS 66949-53-9), with molecular formula C29H31ClN2O9S and molecular weight 618.14386 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone.
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