About 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite
6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite (PubChem CID 70860967) has the molecular formula C22H29ClNO5PS
and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite.
Molecular Properties
| Compound Name | 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite |
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| PubChem CID | 70860967 |
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| Molecular Formula | C22H29ClNO5PS |
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| Molecular Weight | 485.97 g/mol |
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| Exact Mass | 485.12 |
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| IUPAC Name | 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite |
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| SMILES | O=C1C[C@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)N1CCCCCCOP(O)O |
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| InChI | InChI=1S/C22H29ClNO5PS/c23-22-18-7-3-4-8-19(18)31-20(22)12-11-17(25)10-9-16-15-21(26)24(16)13-5-1-2-6-14-29-30(27)28/h3-4,7-10,16-17,25,27-28H,1-2,5-6,11-15H2/b10-9+/t16-,17?/m0/s1 |
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| InChIKey | UIBWIPSMXNPFCI-CUTJZNNXSA-N |
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| XLogP | 4.79 |
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| TPSA | 90.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 31 |
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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 | 485.97 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite?
The IUPAC name of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite (CID 70860967) is 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite.
What is the SMILES notation for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite?
The canonical SMILES for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite is O=C1C[C@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)N1CCCCCCOP(O)O.
What is the InChIKey of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite?
The InChIKey is UIBWIPSMXNPFCI-CUTJZNNXSA-N. The full InChI is InChI=1S/C22H29ClNO5PS/c23-22-18-7-3-4-8-19(18)31-20(22)12-11-17(25)10-9-16-15-21(26)24(16)13-5-1-2-6-14-29-30(27)28/h3-4,7-10,16-17,25,27-28H,1-2,5-6,11-15H2/b10-9+/t16-,17?/m0/s1.
What are the key properties of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite?
6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite has a molecular weight of 485.97 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite is sourced from PubChem (CID 70860967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).