About N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 177379317) has the molecular formula C29H29N3O2S
and a molecular weight of 483.64 g/mol. Its IUPAC name is N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 177379317 |
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| Molecular Formula | C29H29N3O2S |
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| Molecular Weight | 483.64 g/mol |
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| Exact Mass | 483.20 |
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| IUPAC Name | N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CCCNNC(=O)/C=C/c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1 |
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| InChI | InChI=1S/C29H29N3O2S/c1-2-18-30-31-28(33)17-16-22-12-14-24(15-13-22)21-32(20-23-8-4-3-5-9-23)29(34)27-19-25-10-6-7-11-26(25)35-27/h3-17,19,30H,2,18,20-21H2,1H3,(H,31,33)/b17-16+ |
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| InChIKey | VHCFIJXIGRGVTA-WUKNDPDISA-N |
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| XLogP | 5.79 |
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| TPSA | 61.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.64 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 177379317) is N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide is CCCNNC(=O)/C=C/c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VHCFIJXIGRGVTA-WUKNDPDISA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-2-18-30-31-28(33)17-16-22-12-14-24(15-13-22)21-32(20-23-8-4-3-5-9-23)29(34)27-19-25-10-6-7-11-26(25)35-27/h3-17,19,30H,2,18,20-21H2,1H3,(H,31,33)/b17-16+.
What are the key properties of N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177379317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).