About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one (PubChem CID 147482483) has the molecular formula C29H23Cl2FN2O3S
and a molecular weight of 569.49 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one |
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| PubChem CID | 147482483 |
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| Molecular Formula | C29H23Cl2FN2O3S |
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| Molecular Weight | 569.49 g/mol |
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| Exact Mass | 568.08 |
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| IUPAC Name | (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one |
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| SMILES | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccc(F)cc4)c2Cl)O3)s1 |
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| InChI | InChI=1S/C29H23Cl2FN2O3S/c1-16-24(29(31)34(33-16)21-5-3-20(32)4-6-21)10-8-22(36)7-9-23-14-19-13-18(15-25(30)28(19)37-23)27-12-11-26(38-27)17(2)35/h3-6,8,10-13,15,23H,7,9,14H2,1-2H3/b10-8+ |
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| InChIKey | FDXVBGXNLSJUPF-CSKARUKUSA-N |
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| XLogP | 7.92 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.49 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one (CID 147482483) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccc(F)cc4)c2Cl)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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one?
The InChIKey is FDXVBGXNLSJUPF-CSKARUKUSA-N. The full InChI is InChI=1S/C29H23Cl2FN2O3S/c1-16-24(29(31)34(33-16)21-5-3-20(32)4-6-21)10-8-22(36)7-9-23-14-19-13-18(15-25(30)28(19)37-23)27-12-11-26(38-27)17(2)35/h3-6,8,10-13,15,23H,7,9,14H2,1-2H3/b10-8+.
What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one has a molecular weight of 569.49 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]pent-1-en-3-one is sourced from PubChem (CID 147482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).