About bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (PubChem CID 6434574) has the molecular formula C29H32N2O9S
and a molecular weight of 584.65 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone |
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| PubChem CID | 6434574 |
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| Molecular Formula | C29H32N2O9S |
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| Molecular Weight | 584.65 g/mol |
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| Exact Mass | 584.18 |
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| IUPAC Name | bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone |
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| SMILES | CC(=O)c1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C21H24N2OS.2C4H4O4/c1-15(24)16-7-8-20-17(13-16)14-19(23-11-9-22(2)10-12-23)18-5-3-4-6-21(18)25-20;2*5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
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| InChIKey | HORQTUMWVHBESY-SPIKMXEPSA-N |
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| XLogP | 3.31 |
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| TPSA | 172.75 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.65 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (CID 6434574) is bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is CC(=O)c1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The InChIKey is HORQTUMWVHBESY-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H24N2OS.2C4H4O4/c1-15(24)16-7-8-20-17(13-16)14-19(23-11-9-22(2)10-12-23)18-5-3-4-6-21(18)25-20;2*5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone has a molecular weight of 584.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is sourced from PubChem (CID 6434574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).