About (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 44521949) has the molecular formula C24H26ClFN2O5S
and a molecular weight of 509.00 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol |
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| PubChem CID | 44521949 |
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| Molecular Formula | C24H26ClFN2O5S |
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| Molecular Weight | 509.00 g/mol |
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| Exact Mass | 508.12 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol |
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| SMILES | O=C(O)/C=C\C(=O)O.OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(Cl)cc32)CC1 |
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| InChI | InChI=1S/C20H22ClFN2OS.C4H4O4/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19;5-3(6)1-2-4(7)8/h1-4,12-13,18,25H,5-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | WRMYZGPTJFBQTG-BTJKTKAUSA-N |
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| XLogP | 3.55 |
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| TPSA | 101.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.00 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 44521949) is (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is O=C(O)/C=C\C(=O)O.OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is WRMYZGPTJFBQTG-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H22ClFN2OS.C4H4O4/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19;5-3(6)1-2-4(7)8/h1-4,12-13,18,25H,5-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 509.00 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 44521949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).