About (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (PubChem CID 6446492) has the molecular formula C24H24ClF3N2O4S
and a molecular weight of 528.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine |
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| PubChem CID | 6446492 |
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| Molecular Formula | C24H24ClF3N2O4S |
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| Molecular Weight | 528.98 g/mol |
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| Exact Mass | 528.11 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine |
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| SMILES | CN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)c(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C20H20ClF3N2S.C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-4-2-3-5-18(13)27-19-12-15(20(22,23)24)16(21)11-14(17)19;5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | WZODBIOMTBDSFC-WLHGVMLRSA-N |
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| XLogP | 5.07 |
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| TPSA | 81.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.98 |
| LogP ≤ 5 | 5.07 |
| 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;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (CID 6446492) is (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)c(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The InChIKey is WZODBIOMTBDSFC-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H20ClF3N2S.C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-4-2-3-5-18(13)27-19-12-15(20(22,23)24)16(21)11-14(17)19;5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine has a molecular weight of 528.98 g/mol, XLogP of 5.07, 3 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;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is sourced from PubChem (CID 6446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).