About 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde
5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde (PubChem CID 5280181) has the molecular formula C26H22N4O5S
and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde.
Molecular Properties
| Compound Name | 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde |
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| PubChem CID | 5280181 |
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| Molecular Formula | C26H22N4O5S |
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| Molecular Weight | 502.55 g/mol |
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| Exact Mass | 502.13 |
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| IUPAC Name | 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde |
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| SMILES | COc1cnc(-c2ccc(C=O)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 |
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| InChI | InChI=1S/C26H22N4O5S/c1-35-19-14-28-22(20-8-7-17(15-31)36-20)23-21(19)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3 |
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| InChIKey | MDDWHMYYODXCTM-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 112.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.55 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde (CID 5280181) is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde is COc1cnc(-c2ccc(C=O)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?
The InChIKey is MDDWHMYYODXCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-35-19-14-28-22(20-8-7-17(15-31)36-20)23-21(19)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3.
What are the key properties of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?
5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde has a molecular weight of 502.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 5280181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).