About [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate
[5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate (PubChem CID 122636226) has the molecular formula C24H23N7O6S
and a molecular weight of 537.56 g/mol. Its IUPAC name is [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate.
Molecular Properties
| Compound Name | [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate |
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| PubChem CID | 122636226 |
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| Molecular Formula | C24H23N7O6S |
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| Molecular Weight | 537.56 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate |
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| SMILES | COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c2oc(OC(=O)N(C)C)cc2c1 |
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| InChI | InChI=1S/C24H23N7O6S/c1-30(2)24(32)37-20-10-14-9-15(35-4)11-18(21(14)36-20)28-22-23(27-17-8-6-5-7-16(17)26-22)29-38(33,34)19-12-31(3)13-25-19/h5-13H,1-4H3,(H,26,28)(H,27,29) |
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| InChIKey | DPDTZLQPXDYLAJ-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 153.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.56 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate (CID 122636226) is [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c2oc(OC(=O)N(C)C)cc2c1.
What is the InChIKey of [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate?
The InChIKey is DPDTZLQPXDYLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O6S/c1-30(2)24(32)37-20-10-14-9-15(35-4)11-18(21(14)36-20)28-22-23(27-17-8-6-5-7-16(17)26-22)29-38(33,34)19-12-31(3)13-25-19/h5-13H,1-4H3,(H,26,28)(H,27,29).
What are the key properties of [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate?
[5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate has a molecular weight of 537.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 122636226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).