About 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid
5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid (PubChem CID 70860950) has the molecular formula C20H22ClNO4S2
and a molecular weight of 439.99 g/mol. Its IUPAC name is 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid.
Molecular Properties
| Compound Name | 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid |
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| PubChem CID | 70860950 |
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| Molecular Formula | C20H22ClNO4S2 |
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| Molecular Weight | 439.99 g/mol |
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| Exact Mass | 439.07 |
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| IUPAC Name | 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid |
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| SMILES | O=C(O)CCCCN1C(=O)C[C@@H]1/C=C/C(O)CSc1sc2ccccc2c1Cl |
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| InChI | InChI=1S/C20H22ClNO4S2/c21-19-15-5-1-2-6-16(15)28-20(19)27-12-14(23)9-8-13-11-17(24)22(13)10-4-3-7-18(25)26/h1-2,5-6,8-9,13-14,23H,3-4,7,10-12H2,(H,25,26)/b9-8+/t13-,14?/m0/s1 |
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| InChIKey | OQLLYJIGXPOHGC-SCHQNTBRSA-N |
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| XLogP | 4.42 |
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| TPSA | 77.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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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 | 439.99 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid?
The IUPAC name of 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid (CID 70860950) is 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid is O=C(O)CCCCN1C(=O)C[C@@H]1/C=C/C(O)CSc1sc2ccccc2c1Cl.
What is the InChIKey of 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid?
The InChIKey is OQLLYJIGXPOHGC-SCHQNTBRSA-N. The full InChI is InChI=1S/C20H22ClNO4S2/c21-19-15-5-1-2-6-16(15)28-20(19)27-12-14(23)9-8-13-11-17(24)22(13)10-4-3-7-18(25)26/h1-2,5-6,8-9,13-14,23H,3-4,7,10-12H2,(H,25,26)/b9-8+/t13-,14?/m0/s1.
What are the key properties of 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid?
5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid has a molecular weight of 439.99 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]pentanoic acid is sourced from PubChem (CID 70860950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).