About methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 22187571) has the molecular formula C32H26FN3O5S
and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| PubChem CID | 22187571 |
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| Molecular Formula | C32H26FN3O5S |
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| Molecular Weight | 583.64 g/mol |
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| Exact Mass | 583.16 |
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| IUPAC Name | methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| SMILES | COC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C32H26FN3O5S/c1-41-32(40)25-12-6-8-14-27(25)35-29(37)20-42-24-17-15-23(16-18-24)34-31(39)28(19-22-11-5-7-13-26(22)33)36-30(38)21-9-3-2-4-10-21/h2-19H,20H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-19- |
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| InChIKey | LLSOBCSOFXORGO-USHMODERSA-N |
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| XLogP | 5.75 |
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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 | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.64 |
| LogP ≤ 5 | 5.75 |
| 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 methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 22187571) is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is LLSOBCSOFXORGO-USHMODERSA-N. The full InChI is InChI=1S/C32H26FN3O5S/c1-41-32(40)25-12-6-8-14-27(25)35-29(37)20-42-24-17-15-23(16-18-24)34-31(39)28(19-22-11-5-7-13-26(22)33)36-30(38)21-9-3-2-4-10-21/h2-19H,20H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-19-.
What are the key properties of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 583.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22187571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).