About N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 168893555) has the molecular formula C26H20N2O4S
and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.
Molecular Properties
| Compound Name | N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide |
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| PubChem CID | 168893555 |
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| Molecular Formula | C26H20N2O4S |
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| Molecular Weight | 456.52 g/mol |
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| Exact Mass | 456.11 |
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| IUPAC Name | N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide |
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| SMILES | Nc1ccc(NC(=O)c2cc(-c3ccc(/C=C4\Sc5ccccc5C4O)o3)ccc2O)cc1 |
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| InChI | InChI=1S/C26H20N2O4S/c27-16-6-8-17(9-7-16)28-26(31)20-13-15(5-11-21(20)29)22-12-10-18(32-22)14-24-25(30)19-3-1-2-4-23(19)33-24/h1-14,25,29-30H,27H2,(H,28,31)/b24-14- |
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| InChIKey | FCEAQTNADNUGKC-OYKKKHCWSA-N |
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| XLogP | 5.67 |
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| TPSA | 108.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.52 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The IUPAC name of N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (CID 168893555) is N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The canonical SMILES for N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is Nc1ccc(NC(=O)c2cc(-c3ccc(/C=C4\Sc5ccccc5C4O)o3)ccc2O)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The InChIKey is FCEAQTNADNUGKC-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H20N2O4S/c27-16-6-8-17(9-7-16)28-26(31)20-13-15(5-11-21(20)29)22-12-10-18(32-22)14-24-25(30)19-3-1-2-4-23(19)33-24/h1-14,25,29-30H,27H2,(H,28,31)/b24-14-.
What are the key properties of N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 168893555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).