About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190560) has the molecular formula C31H28N6O3S
and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide |
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| PubChem CID | 25190560 |
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| Molecular Formula | C31H28N6O3S |
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| Molecular Weight | 564.67 g/mol |
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| Exact Mass | 564.19 |
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| IUPAC Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide |
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| SMILES | CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccc(N)cc3)s1)n2CCC(N)=O |
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| InChI | InChI=1S/C31H28N6O3S/c1-36(30(40)21-5-3-2-4-6-21)23-12-15-26-25(19-23)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-24(41-27)13-9-20-7-10-22(32)11-8-20/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-9+ |
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| InChIKey | TYYQKQJBZPGYOQ-UKTHLTGXSA-N |
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| XLogP | 5.25 |
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| TPSA | 136.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 564.67 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide (CID 25190560) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccc(N)cc3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is TYYQKQJBZPGYOQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-36(30(40)21-5-3-2-4-6-21)23-12-15-26-25(19-23)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-24(41-27)13-9-20-7-10-22(32)11-8-20/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-9+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-aminophenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).