About 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid
5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid (PubChem CID 173076192) has the molecular formula C20H21N5O5
and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid |
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| PubChem CID | 173076192 |
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| Molecular Formula | C20H21N5O5 |
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| Molecular Weight | 411.42 g/mol |
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| Exact Mass | 411.15 |
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| IUPAC Name | 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid |
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| SMILES | [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)O)cn2)c2c(c1)OC(C)(C)C2 |
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| InChI | InChI=1S/C20H21N5O5/c1-20(2)8-12-14(29-17-10-23-13(9-24-17)19(27)28)6-11(7-15(12)30-20)18(26)25-16(21)4-5-22-3/h4-7,9-10,22H,8H2,1-3H3,(H,27,28)(H2,21,25,26)/b5-4- |
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| InChIKey | NGVZYEFEABXEND-PLNGDYQASA-N |
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| XLogP | 2.12 |
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| TPSA | 146.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 411.42 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid (CID 173076192) is 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)O)cn2)c2c(c1)OC(C)(C)C2.
What is the InChIKey of 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid?
The InChIKey is NGVZYEFEABXEND-PLNGDYQASA-N. The full InChI is InChI=1S/C20H21N5O5/c1-20(2)8-12-14(29-17-10-23-13(9-24-17)19(27)28)6-11(7-15(12)30-20)18(26)25-16(21)4-5-22-3/h4-7,9-10,22H,8H2,1-3H3,(H,27,28)(H2,21,25,26)/b5-4-.
What are the key properties of 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid?
5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid has a molecular weight of 411.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 173076192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).