About ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22187625) has the molecular formula C39H32FN3O5S
and a molecular weight of 673.77 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate |
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| PubChem CID | 22187625 |
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| Molecular Formula | C39H32FN3O5S |
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| Molecular Weight | 673.77 g/mol |
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| Exact Mass | 673.20 |
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| IUPAC Name | ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate |
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| SMILES | CCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C39H32FN3O5S/c1-2-48-39(47)28-17-19-30(20-18-28)42-38(46)35(26-11-5-3-6-12-26)49-32-23-21-31(22-24-32)41-37(45)34(25-29-15-9-10-16-33(29)40)43-36(44)27-13-7-4-8-14-27/h3-25,35H,2H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-25- |
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| InChIKey | MYHAEWTVUWFVIV-NQUVTRGKSA-N |
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| XLogP | 7.88 |
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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 | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 673.77 |
| LogP ≤ 5 | 7.88 |
| 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]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22187625) is ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is MYHAEWTVUWFVIV-NQUVTRGKSA-N. The full InChI is InChI=1S/C39H32FN3O5S/c1-2-48-39(47)28-17-19-30(20-18-28)42-38(46)35(26-11-5-3-6-12-26)49-32-23-21-31(22-24-32)41-37(45)34(25-29-15-9-10-16-33(29)40)43-36(44)27-13-7-4-8-14-27/h3-25,35H,2H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-25-.
What are the key properties of ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
ethyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 673.77 g/mol, XLogP of 7.88, 12 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]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22187625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).