About methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22187641) has the molecular formula C38H30FN3O5S
and a molecular weight of 659.74 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate |
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| PubChem CID | 22187641 |
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| Molecular Formula | C38H30FN3O5S |
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| Molecular Weight | 659.74 g/mol |
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| Exact Mass | 659.19 |
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| IUPAC Name | methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate |
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| SMILES | COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C38H30FN3O5S/c1-47-38(46)30-17-9-11-19-32(30)41-37(45)34(25-12-4-2-5-13-25)48-29-22-20-28(21-23-29)40-36(44)33(24-27-16-8-10-18-31(27)39)42-35(43)26-14-6-3-7-15-26/h2-24,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-24- |
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| InChIKey | XNJCISFNUUQBPK-GIBOGKFOSA-N |
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| XLogP | 7.49 |
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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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 659.74 |
| LogP ≤ 5 | 7.49 |
| 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]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22187641) is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is XNJCISFNUUQBPK-GIBOGKFOSA-N. The full InChI is InChI=1S/C38H30FN3O5S/c1-47-38(46)30-17-9-11-19-32(30)41-37(45)34(25-12-4-2-5-13-25)48-29-22-20-28(21-23-29)40-36(44)33(24-27-16-8-10-18-31(27)39)42-35(43)26-14-6-3-7-15-26/h2-24,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-24-.
What are the key properties of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 659.74 g/mol, XLogP of 7.49, 11 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]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).