About N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960264) has the molecular formula C31H35N5O3S
and a molecular weight of 557.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 11960264 |
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| Molecular Formula | C31H35N5O3S |
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| Molecular Weight | 557.72 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| SMILES | Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCCN3CCOCC3)cc2s1 |
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| InChI | InChI=1S/C31H35N5O3S/c32-25-8-4-5-9-26(25)35-30(37)28-20-23-10-11-24(21-27(23)40-28)29(33-13-12-22-6-2-1-3-7-22)31(38)34-14-15-36-16-18-39-19-17-36/h1-11,20-21,29,33H,12-19,32H2,(H,34,38)(H,35,37) |
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| InChIKey | YXSLUMKKLSJPHR-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 108.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.72 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960264) is N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCCN3CCOCC3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YXSLUMKKLSJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c32-25-8-4-5-9-26(25)35-30(37)28-20-23-10-11-24(21-27(23)40-28)29(33-13-12-22-6-2-1-3-7-22)31(38)34-14-15-36-16-18-39-19-17-36/h1-11,20-21,29,33H,12-19,32H2,(H,34,38)(H,35,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).