About 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde
2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde (PubChem CID 156711828) has the molecular formula C16H20Cl2N4OS
and a molecular weight of 387.34 g/mol. Its IUPAC name is 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde.
Molecular Properties
| Compound Name | 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde |
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| PubChem CID | 156711828 |
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| Molecular Formula | C16H20Cl2N4OS |
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| Molecular Weight | 387.34 g/mol |
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| Exact Mass | 386.07 |
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| IUPAC Name | 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde |
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| SMILES | CN/C(=C\N=C(/C=O)N1CC(C)C(N)C1)Sc1cccc(Cl)c1Cl |
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| InChI | InChI=1S/C16H20Cl2N4OS/c1-10-7-22(8-12(10)19)14(9-23)21-6-15(20-2)24-13-5-3-4-11(17)16(13)18/h3-6,9-10,12,20H,7-8,19H2,1-2H3/b15-6+,21-14+ |
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| InChIKey | QJTSAANYGILVDK-ZIJAURPUSA-N |
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| XLogP | 2.98 |
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| TPSA | 70.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 387.34 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The IUPAC name of 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde (CID 156711828) is 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde.
What is the SMILES notation for 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The canonical SMILES for 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde is CN/C(=C\N=C(/C=O)N1CC(C)C(N)C1)Sc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The InChIKey is QJTSAANYGILVDK-ZIJAURPUSA-N. The full InChI is InChI=1S/C16H20Cl2N4OS/c1-10-7-22(8-12(10)19)14(9-23)21-6-15(20-2)24-13-5-3-4-11(17)16(13)18/h3-6,9-10,12,20H,7-8,19H2,1-2H3/b15-6+,21-14+.
What are the key properties of 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde has a molecular weight of 387.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylpyrrolidin-1-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde is sourced from PubChem (CID 156711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).