About (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 90190326) has the molecular formula C28H23Cl2N3O3S
and a molecular weight of 552.48 g/mol. Its IUPAC name is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide |
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| PubChem CID | 90190326 |
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| Molecular Formula | C28H23Cl2N3O3S |
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| Molecular Weight | 552.48 g/mol |
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| Exact Mass | 551.08 |
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| IUPAC Name | (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide |
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| SMILES | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2c(C)nn(-c4ccccc4)c2Cl)O3)s1 |
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| InChI | InChI=1S/C28H23Cl2N3O3S/c1-16-22(28(30)33(32-16)20-6-4-3-5-7-20)8-11-26(35)31-15-21-13-19-12-18(14-23(29)27(19)36-21)25-10-9-24(37-25)17(2)34/h3-12,14,21H,13,15H2,1-2H3,(H,31,35)/b11-8+ |
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| InChIKey | QBRPAJROCIGQLU-DHZHZOJOSA-N |
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| XLogP | 6.55 |
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| TPSA | 73.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 552.48 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 90190326) is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2c(C)nn(-c4ccccc4)c2Cl)O3)s1.
What is the InChIKey of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is QBRPAJROCIGQLU-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3S/c1-16-22(28(30)33(32-16)20-6-4-3-5-7-20)8-11-26(35)31-15-21-13-19-12-18(14-23(29)27(19)36-21)25-10-9-24(37-25)17(2)34/h3-12,14,21H,13,15H2,1-2H3,(H,31,35)/b11-8+.
What are the key properties of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 552.48 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 90190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).