About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one (PubChem CID 160687179) has the molecular formula C29H24Cl2N2O3S
and a molecular weight of 551.50 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-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one |
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| PubChem CID | 160687179 |
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| Molecular Formula | C29H24Cl2N2O3S |
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| Molecular Weight | 551.50 g/mol |
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| Exact Mass | 550.09 |
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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-3-methyl-1-phenylpyrazol-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(-c4ccccc4)c2Cl)O3)s1 |
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| InChI | InChI=1S/C29H24Cl2N2O3S/c1-17-24(29(31)33(32-17)21-6-4-3-5-7-21)11-9-22(35)8-10-23-15-20-14-19(16-25(30)28(20)36-23)27-13-12-26(37-27)18(2)34/h3-7,9,11-14,16,23H,8,10,15H2,1-2H3/b11-9+ |
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| InChIKey | ROXNIACPHHLOSP-PKNBQFBNSA-N |
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| XLogP | 7.78 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.50 |
| LogP ≤ 5 | 7.78 |
| 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-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one (CID 160687179) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccccc4)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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one?
The InChIKey is ROXNIACPHHLOSP-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H24Cl2N2O3S/c1-17-24(29(31)33(32-17)21-6-4-3-5-7-21)11-9-22(35)8-10-23-15-20-14-19(16-25(30)28(20)36-23)27-13-12-26(37-27)18(2)34/h3-7,9,11-14,16,23H,8,10,15H2,1-2H3/b11-9+.
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-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one has a molecular weight of 551.50 g/mol, XLogP of 7.78, 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-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 160687179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).