About ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 22187555) has the molecular formula C33H28FN3O5S
and a molecular weight of 597.67 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| PubChem CID | 22187555 |
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| Molecular Formula | C33H28FN3O5S |
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| Molecular Weight | 597.67 g/mol |
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| Exact Mass | 597.17 |
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| IUPAC Name | ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| SMILES | CCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C33H28FN3O5S/c1-2-42-33(41)23-12-14-25(15-13-23)35-30(38)21-43-27-18-16-26(17-19-27)36-32(40)29(20-24-10-6-7-11-28(24)34)37-31(39)22-8-4-3-5-9-22/h3-20H,2,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b29-20- |
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| InChIKey | ZZJKGSWXGJEEEX-BRPDVVIDSA-N |
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| XLogP | 6.14 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.67 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 22187555) is ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZZJKGSWXGJEEEX-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H28FN3O5S/c1-2-42-33(41)23-12-14-25(15-13-23)35-30(38)21-43-27-18-16-26(17-19-27)36-32(40)29(20-24-10-6-7-11-28(24)34)37-31(39)22-8-4-3-5-9-22/h3-20H,2,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b29-20-.
What are the key properties of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 597.67 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22187555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).