About butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 22187593) has the molecular formula C35H32FN3O5S
and a molecular weight of 625.72 g/mol. Its IUPAC name is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
Molecular Properties
| Compound Name | butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| PubChem CID | 22187593 |
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| Molecular Formula | C35H32FN3O5S |
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| Molecular Weight | 625.72 g/mol |
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| Exact Mass | 625.20 |
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| IUPAC Name | butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate |
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| SMILES | CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C35H32FN3O5S/c1-2-3-21-44-35(43)25-13-15-27(16-14-25)37-32(40)23-45-29-19-17-28(18-20-29)38-34(42)31(22-26-11-7-8-12-30(26)36)39-33(41)24-9-5-4-6-10-24/h4-20,22H,2-3,21,23H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b31-22- |
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| InChIKey | YVJHWWNAFXWKPK-VAMRJTSQSA-N |
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| XLogP | 6.92 |
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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 | 13 |
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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 | 625.72 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 22187593) is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is YVJHWWNAFXWKPK-VAMRJTSQSA-N. The full InChI is InChI=1S/C35H32FN3O5S/c1-2-3-21-44-35(43)25-13-15-27(16-14-25)37-32(40)23-45-29-19-17-28(18-20-29)38-34(42)31(22-26-11-7-8-12-30(26)36)39-33(41)24-9-5-4-6-10-24/h4-20,22H,2-3,21,23H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b31-22-.
What are the key properties of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 625.72 g/mol, XLogP of 6.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22187593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).