About 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid
3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid (PubChem CID 173285807) has the molecular formula C28H37N3O5S2
and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid.
Molecular Properties
| Compound Name | 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid |
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| PubChem CID | 173285807 |
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| Molecular Formula | C28H37N3O5S2 |
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| Molecular Weight | 559.75 g/mol |
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| Exact Mass | 559.22 |
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| IUPAC Name | 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid |
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| SMILES | O=C(O)C=CC(=O)O.O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2 |
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| InChI | InChI=1S/C24H33N3OS2.C4H4O4/c28-23-24(10-4-1-5-11-24)30-19-27(23)13-7-6-12-25-14-16-26(17-15-25)21-18-29-22-9-3-2-8-20(21)22;5-3(6)1-2-4(7)8/h2-3,8-9,18H,1,4-7,10-17,19H2;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | OOBDEXVZFWSJQR-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 101.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 559.75 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The IUPAC name of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid (CID 173285807) is 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid.
What is the SMILES notation for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The canonical SMILES for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid is O=C(O)C=CC(=O)O.O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2.
What is the InChIKey of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The InChIKey is OOBDEXVZFWSJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS2.C4H4O4/c28-23-24(10-4-1-5-11-24)30-19-27(23)13-7-6-12-25-14-16-26(17-15-25)21-18-29-22-9-3-2-8-20(21)22;5-3(6)1-2-4(7)8/h2-3,8-9,18H,1,4-7,10-17,19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid has a molecular weight of 559.75 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid is sourced from PubChem (CID 173285807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).