About 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one
2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one (PubChem CID 142505753) has the molecular formula C32H38N4O4S
and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one.
Molecular Properties
| Compound Name | 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one |
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| PubChem CID | 142505753 |
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| Molecular Formula | C32H38N4O4S |
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| Molecular Weight | 574.75 g/mol |
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| Exact Mass | 574.26 |
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| IUPAC Name | 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one |
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| SMILES | CCCOc1cc(-c2csc3c(=O)cc(N4CCN(C)CC4)oc23)ccc1CC.[H]/N=C(\C)c1ccccc1C(N)=O |
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| InChI | InChI=1S/C23H28N2O3S.C9H10N2O/c1-4-12-27-20-13-17(7-6-16(20)5-2)18-15-29-23-19(26)14-21(28-22(18)23)25-10-8-24(3)9-11-25;1-6(10)7-4-2-3-5-8(7)9(11)12/h6-7,13-15H,4-5,8-12H2,1-3H3;2-5,10H,1H3,(H2,11,12)/b;10-6+ |
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| InChIKey | KZBXGOYYWMJWEF-LOQGCFKBSA-N |
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| XLogP | 5.80 |
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| TPSA | 112.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.75 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The IUPAC name of 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one (CID 142505753) is 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one.
What is the SMILES notation for 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The canonical SMILES for 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one is CCCOc1cc(-c2csc3c(=O)cc(N4CCN(C)CC4)oc23)ccc1CC.[H]/N=C(\C)c1ccccc1C(N)=O.
What is the InChIKey of 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The InChIKey is KZBXGOYYWMJWEF-LOQGCFKBSA-N. The full InChI is InChI=1S/C23H28N2O3S.C9H10N2O/c1-4-12-27-20-13-17(7-6-16(20)5-2)18-15-29-23-19(26)14-21(28-22(18)23)25-10-8-24(3)9-11-25;1-6(10)7-4-2-3-5-8(7)9(11)12/h6-7,13-15H,4-5,8-12H2,1-3H3;2-5,10H,1H3,(H2,11,12)/b;10-6+.
What are the key properties of 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one has a molecular weight of 574.75 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoylbenzamide;3-(4-ethyl-3-propoxyphenyl)-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).