About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one (PubChem CID 159329321) has the molecular formula C23H21ClN2O3S
and a molecular weight of 440.95 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one.
Molecular Properties
| Compound Name | (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one |
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| PubChem CID | 159329321 |
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| Molecular Formula | C23H21ClN2O3S |
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| Molecular Weight | 440.95 g/mol |
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| Exact Mass | 440.10 |
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| IUPAC Name | (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one |
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| SMILES | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2nc[nH]c2C)O3)s1 |
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| InChI | InChI=1S/C23H21ClN2O3S/c1-13-20(26-12-25-13)6-4-17(28)3-5-18-10-16-9-15(11-19(24)23(16)29-18)22-8-7-21(30-22)14(2)27/h4,6-9,11-12,18H,3,5,10H2,1-2H3,(H,25,26)/b6-4+ |
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| InChIKey | LETSTXKAPNSBKD-GQCTYLIASA-N |
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| XLogP | 5.67 |
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| TPSA | 72.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.95 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one?
The IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one (CID 159329321) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2nc[nH]c2C)O3)s1.
What is the InChIKey of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one?
The InChIKey is LETSTXKAPNSBKD-GQCTYLIASA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-13-20(26-12-25-13)6-4-17(28)3-5-18-10-16-9-15(11-19(24)23(16)29-18)22-8-7-21(30-22)14(2)27/h4,6-9,11-12,18H,3,5,10H2,1-2H3,(H,25,26)/b6-4+.
What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one?
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one has a molecular weight of 440.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 159329321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).