About (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile (PubChem CID 6434061) has the molecular formula C24H25N3O4S
and a molecular weight of 451.55 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile.
Molecular Properties
| Compound Name | (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile |
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| PubChem CID | 6434061 |
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| Molecular Formula | C24H25N3O4S |
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| Molecular Weight | 451.55 g/mol |
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| Exact Mass | 451.16 |
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| IUPAC Name | (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile |
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| SMILES | CN1CC[NH+](C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1.O=C([O-])/C=C\C(=O)O |
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| InChI | InChI=1S/C20H21N3S.C4H4O4/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | XVDWPHLODXLYLN-BTJKTKAUSA-N |
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| XLogP | 0.51 |
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| TPSA | 108.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 451.55 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 2 |
| 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)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile (CID 6434061) is (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile is CN1CC[NH+](C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The InChIKey is XVDWPHLODXLYLN-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H21N3S.C4H4O4/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile is sourced from PubChem (CID 6434061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).