About (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate
(6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate (PubChem CID 86676183) has the molecular formula C27H31N3O6S2
and a molecular weight of 557.69 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate |
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| PubChem CID | 86676183 |
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| Molecular Formula | C27H31N3O6S2 |
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| Molecular Weight | 557.69 g/mol |
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| Exact Mass | 557.17 |
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| IUPAC Name | (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate |
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| SMILES | COc1ccc(C(=O)c2cc3cc(C)n(CC[NH+]4CCOCC4)c3s2)cn1.Cc1ccc(S(=O)(=O)[O-])cc1 |
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| InChI | InChI=1S/C20H23N3O3S.C7H8O3S/c1-14-11-16-12-17(19(24)15-3-4-18(25-2)21-13-15)27-20(16)23(14)6-5-22-7-9-26-10-8-22;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,11-13H,5-10H2,1-2H3;2-5H,1H3,(H,8,9,10) |
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| InChIKey | WRKOQGWFYPCYPX-UHFFFAOYSA-N |
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| XLogP | 2.46 |
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| TPSA | 114.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 557.69 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Analyze (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate?
The IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate (CID 86676183) is (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate.
What is the SMILES notation for (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate?
The canonical SMILES for (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate is COc1ccc(C(=O)c2cc3cc(C)n(CC[NH+]4CCOCC4)c3s2)cn1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate?
The InChIKey is WRKOQGWFYPCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C7H8O3S/c1-14-11-16-12-17(19(24)15-3-4-18(25-2)21-13-15)27-20(16)23(14)6-5-22-7-9-26-10-8-22;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,11-13H,5-10H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate?
(6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate has a molecular weight of 557.69 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate is sourced from PubChem (CID 86676183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).