About (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine (PubChem CID 6447817) has the molecular formula C25H29ClN2O5S
and a molecular weight of 505.04 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine |
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| PubChem CID | 6447817 |
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| Molecular Formula | C25H29ClN2O5S |
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| Molecular Weight | 505.04 g/mol |
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| Exact Mass | 504.15 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine |
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| SMILES | COCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C21H25ClN2OS.C4H4O4/c1-25-13-12-23-8-10-24(11-9-23)19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21;5-3(6)1-2-4(7)8/h2-7,15,19H,8-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | NWBGRHZETYROFJ-WLHGVMLRSA-N |
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| XLogP | 4.06 |
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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 | 6 |
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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 | 505.04 |
| LogP ≤ 5 | 4.06 |
| 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 (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine (CID 6447817) is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine is COCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine?
The InChIKey is NWBGRHZETYROFJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25ClN2OS.C4H4O4/c1-25-13-12-23-8-10-24(11-9-23)19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21;5-3(6)1-2-4(7)8/h2-7,15,19H,8-14H2,1H3;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-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine?
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine has a molecular weight of 505.04 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methoxyethyl)piperazine is sourced from PubChem (CID 6447817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).