About [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate
[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate (PubChem CID 10602026) has the molecular formula C28H22ClNO5S
and a molecular weight of 520.01 g/mol. Its IUPAC name is [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate.
Molecular Properties
| Compound Name | [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate |
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| PubChem CID | 10602026 |
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| Molecular Formula | C28H22ClNO5S |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.09 |
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| IUPAC Name | [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate |
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| SMILES | CS(=O)(=O)O[C@@H](C[C@H]1OC(=O)c2ccccc21)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
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| InChI | InChI=1S/C28H22ClNO5S/c1-36(32,33)35-26(17-27-23-7-2-3-8-24(23)28(31)34-27)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(29)16-25(19)30-22/h2-16,26-27H,17H2,1H3/b13-9+/t26-,27+/m0/s1 |
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| InChIKey | MTWIYTCCOSBLMJ-MUGNJJCBSA-N |
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| XLogP | 6.38 |
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| TPSA | 82.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.01 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate (CID 10602026) is [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate is CS(=O)(=O)O[C@@H](C[C@H]1OC(=O)c2ccccc21)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate?
The InChIKey is MTWIYTCCOSBLMJ-MUGNJJCBSA-N. The full InChI is InChI=1S/C28H22ClNO5S/c1-36(32,33)35-26(17-27-23-7-2-3-8-24(23)28(31)34-27)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(29)16-25(19)30-22/h2-16,26-27H,17H2,1H3/b13-9+/t26-,27+/m0/s1.
What are the key properties of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate?
[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate has a molecular weight of 520.01 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl] methanesulfonate is sourced from PubChem (CID 10602026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).