About N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960486) has the molecular formula C31H29N5O2S
and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 11960486 |
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| Molecular Formula | C31H29N5O2S |
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| Molecular Weight | 535.67 g/mol |
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| Exact Mass | 535.20 |
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| IUPAC Name | N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide |
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| SMILES | Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccncc3)C(=O)NCc3ccccc3)cc2s1 |
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| InChI | InChI=1S/C31H29N5O2S/c32-25-8-4-5-9-26(25)36-30(37)28-18-23-10-11-24(19-27(23)39-28)29(34-17-14-21-12-15-33-16-13-21)31(38)35-20-22-6-2-1-3-7-22/h1-13,15-16,18-19,29,34H,14,17,20,32H2,(H,35,38)(H,36,37) |
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| InChIKey | PBWSJHXWVMJUOO-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 109.14 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.67 |
| LogP ≤ 5 | 5.32 |
| 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-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960486) is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccncc3)C(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PBWSJHXWVMJUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c32-25-8-4-5-9-26(25)36-30(37)28-18-23-10-11-24(19-27(23)39-28)29(34-17-14-21-12-15-33-16-13-21)31(38)35-20-22-6-2-1-3-7-22/h1-13,15-16,18-19,29,34H,14,17,20,32H2,(H,35,38)(H,36,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 5.32, 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-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).