About N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960170) has the molecular formula C32H30N4O3S
and a molecular weight of 550.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 11960170 |
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| Molecular Formula | C32H30N4O3S |
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| Molecular Weight | 550.68 g/mol |
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| Exact Mass | 550.20 |
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| IUPAC Name | N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| SMILES | COc1ccc(NC(=O)C(NCCc2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1 |
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| InChI | InChI=1S/C32H30N4O3S/c1-39-25-15-13-24(14-16-25)35-32(38)30(34-18-17-21-7-3-2-4-8-21)23-12-11-22-19-29(40-28(22)20-23)31(37)36-27-10-6-5-9-26(27)33/h2-16,19-20,30,34H,17-18,33H2,1H3,(H,35,38)(H,36,37) |
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| InChIKey | ORFHNVHFZNOITK-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 105.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.68 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960170) is N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)C(NCCc2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ORFHNVHFZNOITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-39-25-15-13-24(14-16-25)35-32(38)30(34-18-17-21-7-3-2-4-8-21)23-12-11-22-19-29(40-28(22)20-23)31(37)36-27-10-6-5-9-26(27)33/h2-16,19-20,30,34H,17-18,33H2,1H3,(H,35,38)(H,36,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).