About [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (PubChem CID 87316440) has the molecular formula C29H30N2O6S3
and a molecular weight of 598.77 g/mol. Its IUPAC name is [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate |
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| PubChem CID | 87316440 |
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| Molecular Formula | C29H30N2O6S3 |
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| Molecular Weight | 598.77 g/mol |
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| Exact Mass | 598.13 |
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| IUPAC Name | [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate |
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| SMILES | CCS(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C29H30N2O6S3/c1-3-38(32)24-18-23-19-27(31(29(23)30-20-24)39(33,34)25-11-5-4-6-12-25)28(17-22-9-7-8-10-22)37-40(35,36)26-15-13-21(2)14-16-26/h4-6,11-20,22H,3,7-10H2,1-2H3/b28-17- |
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| InChIKey | RIMZGPZKJQFMCF-QRQIAZFYSA-N |
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| XLogP | 5.65 |
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| TPSA | 112.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.77 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (CID 87316440) is [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is CCS(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The InChIKey is RIMZGPZKJQFMCF-QRQIAZFYSA-N. The full InChI is InChI=1S/C29H30N2O6S3/c1-3-38(32)24-18-23-19-27(31(29(23)30-20-24)39(33,34)25-11-5-4-6-12-25)28(17-22-9-7-8-10-22)37-40(35,36)26-15-13-21(2)14-16-26/h4-6,11-20,22H,3,7-10H2,1-2H3/b28-17-.
What are the key properties of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate has a molecular weight of 598.77 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87316440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).