About (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 20840310) has the molecular formula C24H27FN2O4S2
and a molecular weight of 490.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine |
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| PubChem CID | 20840310 |
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| Molecular Formula | C24H27FN2O4S2 |
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| Molecular Weight | 490.62 g/mol |
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| Exact Mass | 490.14 |
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| IUPAC Name | (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine |
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| SMILES | CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C20H23FN2S2.C4H4O4/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19;5-3(6)1-2-4(7)8/h3-6,12-13,18H,7-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | PUCLEMWPUXTHPI-BTJKTKAUSA-N |
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| XLogP | 4.26 |
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| TPSA | 81.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 490.62 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_676_A(10)', '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-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 20840310) is (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is PUCLEMWPUXTHPI-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H23FN2S2.C4H4O4/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19;5-3(6)1-2-4(7)8/h3-6,12-13,18H,7-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 490.62 g/mol, XLogP of 4.26, 4 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-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 20840310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).