About (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
(E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87483834) has the molecular formula C26H31N5O5S2
and a molecular weight of 557.70 g/mol. Its IUPAC name is (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide |
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| PubChem CID | 87483834 |
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| Molecular Formula | C26H31N5O5S2 |
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| Molecular Weight | 557.70 g/mol |
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| Exact Mass | 557.18 |
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| IUPAC Name | (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide |
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| SMILES | CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)s3)ccn2)CC1 |
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| InChI | InChI=1S/C26H31N5O5S2/c1-29-13-15-30(16-14-29)23-18-21(9-11-27-23)22-6-8-26(37-22)38(33,34)31-12-10-20(19-31)5-7-24(32)28-36-25-4-2-3-17-35-25/h5-12,18-19,25H,2-4,13-17H2,1H3,(H,28,32)/b7-5+ |
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| InChIKey | RETQKFUAAJHSNG-FNORWQNLSA-N |
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| XLogP | 3.19 |
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| TPSA | 106.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.70 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87483834) is (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)s3)ccn2)CC1.
What is the InChIKey of (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is RETQKFUAAJHSNG-FNORWQNLSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-29-13-15-30(16-14-29)23-18-21(9-11-27-23)22-6-8-26(37-22)38(33,34)31-12-10-20(19-31)5-7-24(32)28-36-25-4-2-3-17-35-25/h5-12,18-19,25H,2-4,13-17H2,1H3,(H,28,32)/b7-5+.
What are the key properties of (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87483834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).