About ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate
ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 166517012) has the molecular formula C25H24ClF2N3O5S
and a molecular weight of 552.00 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate |
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| PubChem CID | 166517012 |
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| Molecular Formula | C25H24ClF2N3O5S |
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| Molecular Weight | 552.00 g/mol |
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| Exact Mass | 551.11 |
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| IUPAC Name | ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate |
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| SMILES | CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OC(F)F)c1)c1cc(-c2ccccc2)[nH]c1C(=O)OCC |
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| InChI | InChI=1S/C25H24ClF2N3O5S/c1-3-34-22(32)21-19(13-18(29-21)16-8-6-5-7-9-16)31(24(37)30-25(33)35-4-2)14-15-10-11-17(26)20(12-15)36-23(27)28/h5-13,23,29H,3-4,14H2,1-2H3,(H,30,33,37) |
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| InChIKey | OGWWOURKIBVSDN-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 92.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.00 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate (CID 166517012) is ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OC(F)F)c1)c1cc(-c2ccccc2)[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is OGWWOURKIBVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O5S/c1-3-34-22(32)21-19(13-18(29-21)16-8-6-5-7-9-16)31(24(37)30-25(33)35-4-2)14-15-10-11-17(26)20(12-15)36-23(27)28/h5-13,23,29H,3-4,14H2,1-2H3,(H,30,33,37).
What are the key properties of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 552.00 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).