About 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine
2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 10391579) has the molecular formula C20H18F3N7O2S2
and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine.
Molecular Properties
| Compound Name | 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine |
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| PubChem CID | 10391579 |
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| Molecular Formula | C20H18F3N7O2S2 |
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| Molecular Weight | 509.54 g/mol |
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| Exact Mass | 509.09 |
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| IUPAC Name | 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine |
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| SMILES | C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c2ccccc12 |
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| InChI | InChI=1S/C20H18F3N7O2S2/c1-11(26-27-19(24)25)13-10-30(15-6-4-3-5-12(13)15)34(31,32)18-8-7-16(33-18)14-9-17(20(21,22)23)29(2)28-14/h3-10H,1-2H3,(H4,24,25,27)/b26-11- |
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| InChIKey | SJJKUCSZRCSHDB-RAWMCFOBSA-N |
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| XLogP | 3.36 |
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| TPSA | 133.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.54 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine (CID 10391579) is 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c2ccccc12.
What is the InChIKey of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?
The InChIKey is SJJKUCSZRCSHDB-RAWMCFOBSA-N. The full InChI is InChI=1S/C20H18F3N7O2S2/c1-11(26-27-19(24)25)13-10-30(15-6-4-3-5-12(13)15)34(31,32)18-8-7-16(33-18)14-9-17(20(21,22)23)29(2)28-14/h3-10H,1-2H3,(H4,24,25,27)/b26-11-.
What are the key properties of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?
2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 509.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 10391579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).