About [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate (PubChem CID 140538679) has the molecular formula C25H24N4O2S
and a molecular weight of 444.56 g/mol. Its IUPAC name is [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate.
Molecular Properties
| Compound Name | [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate |
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| PubChem CID | 140538679 |
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| Molecular Formula | C25H24N4O2S |
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| Molecular Weight | 444.56 g/mol |
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| Exact Mass | 444.16 |
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| IUPAC Name | [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate |
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| SMILES | Cc1nccn1CC1CCc2c(c3ccccc3n2C)/C1=N/OC(=O)C=Cc1ccsc1 |
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| InChI | InChI=1S/C25H24N4O2S/c1-17-26-12-13-29(17)15-19-8-9-22-24(20-5-3-4-6-21(20)28(22)2)25(19)27-31-23(30)10-7-18-11-14-32-16-18/h3-7,10-14,16,19H,8-9,15H2,1-2H3/b10-7?,27-25+ |
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| InChIKey | BINTTWKCNSOISI-SBOAEHMFSA-N |
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| XLogP | 4.97 |
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| TPSA | 61.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 444.56 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate (CID 140538679) is [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate is Cc1nccn1CC1CCc2c(c3ccccc3n2C)/C1=N/OC(=O)C=Cc1ccsc1.
What is the InChIKey of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The InChIKey is BINTTWKCNSOISI-SBOAEHMFSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-26-12-13-29(17)15-19-8-9-22-24(20-5-3-4-6-21(20)28(22)2)25(19)27-31-23(30)10-7-18-11-14-32-16-18/h3-7,10-14,16,19H,8-9,15H2,1-2H3/b10-7?,27-25+.
What are the key properties of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate has a molecular weight of 444.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 140538679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).