About methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172020) has the molecular formula C34H26FN3O6S
and a molecular weight of 623.66 g/mol. Its IUPAC name is methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate |
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| PubChem CID | 21172020 |
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| Molecular Formula | C34H26FN3O6S |
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| Molecular Weight | 623.66 g/mol |
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| Exact Mass | 623.15 |
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| IUPAC Name | methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate |
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| SMILES | COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C34H26FN3O6S/c1-44-34(43)23-9-15-26(16-10-23)38-30(39)20-29(33(38)42)45-27-17-13-25(14-18-27)36-32(41)28(19-21-7-11-24(35)12-8-21)37-31(40)22-5-3-2-4-6-22/h2-19,29H,20H2,1H3,(H,36,41)(H,37,40)/b28-19- |
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| InChIKey | YFFUMEHSWUCEAI-USHMODERSA-N |
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| XLogP | 5.45 |
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| TPSA | 121.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.66 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172020) is methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YFFUMEHSWUCEAI-USHMODERSA-N. The full InChI is InChI=1S/C34H26FN3O6S/c1-44-34(43)23-9-15-26(16-10-23)38-30(39)20-29(33(38)42)45-27-17-13-25(14-18-27)36-32(41)28(19-21-7-11-24(35)12-8-21)37-31(40)22-5-3-2-4-6-22/h2-19,29H,20H2,1H3,(H,36,41)(H,37,40)/b28-19-.
What are the key properties of methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 623.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).