About (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine
(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine (PubChem CID 6447989) has the molecular formula C24H27NO5S
and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine |
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| PubChem CID | 6447989 |
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| Molecular Formula | C24H27NO5S |
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| Molecular Weight | 441.55 g/mol |
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| Exact Mass | 441.16 |
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| IUPAC Name | (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine |
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| SMILES | CN1CCC(OC2c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C20H23NOS.C4H4O4/c1-21-12-10-16(11-13-21)22-20-17-7-3-2-6-15(17)14-23-19-9-5-4-8-18(19)20;5-3(6)1-2-4(7)8/h2-9,16,20H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | BGXLRWSGMRKNJR-WLHGVMLRSA-N |
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| XLogP | 4.20 |
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| TPSA | 87.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.55 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine (CID 6447989) is (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine is CN1CCC(OC2c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine?
The InChIKey is BGXLRWSGMRKNJR-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23NOS.C4H4O4/c1-21-12-10-16(11-13-21)22-20-17-7-3-2-6-15(17)14-23-19-9-5-4-8-18(19)20;5-3(6)1-2-4(7)8/h2-9,16,20H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine has a molecular weight of 441.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine is sourced from PubChem (CID 6447989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).