About 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate (PubChem CID 154925575) has the molecular formula C23H33ClN2O9S3
and a molecular weight of 613.18 g/mol. Its IUPAC name is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate.
Molecular Properties
| Compound Name | 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate |
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| PubChem CID | 154925575 |
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| Molecular Formula | C23H33ClN2O9S3 |
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| Molecular Weight | 613.18 g/mol |
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| Exact Mass | 612.10 |
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| IUPAC Name | 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate |
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| SMILES | CN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.COS(=O)(=O)O.COS(=O)(=O)O |
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| InChI | InChI=1S/C21H25ClN2OS.2CH4O4S/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21;2*1-5-6(2,3)4/h2-7,15,19H,8-14H2,1H3;2*1H3,(H,2,3,4) |
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| InChIKey | YVWWVCBWCHJOGZ-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 142.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.18 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate?
The IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate (CID 154925575) is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate.
What is the SMILES notation for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate?
The canonical SMILES for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate is CN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.COS(=O)(=O)O.COS(=O)(=O)O.
What is the InChIKey of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate?
The InChIKey is YVWWVCBWCHJOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS.2CH4O4S/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21;2*1-5-6(2,3)4/h2-7,15,19H,8-14H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate?
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate has a molecular weight of 613.18 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate is sourced from PubChem (CID 154925575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).