About 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate (PubChem CID 9499584) has the molecular formula C31H44N2O3S
and a molecular weight of 524.77 g/mol. Its IUPAC name is 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate.
Molecular Properties
| Compound Name | 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate |
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| PubChem CID | 9499584 |
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| Molecular Formula | C31H44N2O3S |
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| Molecular Weight | 524.77 g/mol |
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| Exact Mass | 524.31 |
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| IUPAC Name | 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate |
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| SMILES | CCCCCCCCCC(=O)OCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 |
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| InChI | InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-14-31(34)36-22-21-32-17-19-33(20-18-32)28-23-25-12-10-11-13-29(25)37-30-16-15-26(35-2)24-27(28)30/h10-13,15-16,24,28H,3-9,14,17-23H2,1-2H3/t28-/m0/s1 |
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| InChIKey | JSFYWUNIAAXWNL-NDEPHWFRSA-N |
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| XLogP | 6.75 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.77 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?
The IUPAC name of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate (CID 9499584) is 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate.
What is the SMILES notation for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?
The canonical SMILES for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=O)OCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1.
What is the InChIKey of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?
The InChIKey is JSFYWUNIAAXWNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-14-31(34)36-22-21-32-17-19-33(20-18-32)28-23-25-12-10-11-13-29(25)37-30-16-15-26(35-2)24-27(28)30/h10-13,15-16,24,28H,3-9,14,17-23H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate has a molecular weight of 524.77 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate is sourced from PubChem (CID 9499584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).