About (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine (PubChem CID 13446805) has the molecular formula C26H31ClN2O5S
and a molecular weight of 519.06 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine |
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| PubChem CID | 13446805 |
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| Molecular Formula | C26H31ClN2O5S |
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| Molecular Weight | 519.06 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine |
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| SMILES | COCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C22H27ClN2OS.C4H4O4/c1-26-14-4-9-24-10-12-25(13-11-24)20-15-17-5-2-3-6-21(17)27-22-8-7-18(23)16-19(20)22;5-3(6)1-2-4(7)8/h2-3,5-8,16,20H,4,9-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | NQPUYEQLOHTQCD-BTJKTKAUSA-N |
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| XLogP | 4.45 |
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| TPSA | 90.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.06 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine (CID 13446805) is (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine is COCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine?
The InChIKey is NQPUYEQLOHTQCD-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H27ClN2OS.C4H4O4/c1-26-14-4-9-24-10-12-25(13-11-24)20-15-17-5-2-3-6-21(17)27-22-8-7-18(23)16-19(20)22;5-3(6)1-2-4(7)8/h2-3,5-8,16,20H,4,9-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine?
(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine has a molecular weight of 519.06 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine is sourced from PubChem (CID 13446805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).