About 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89220782) has the molecular formula C20H15ClF3N3O4S3
and a molecular weight of 550.01 g/mol. Its IUPAC name is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 89220782 |
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| Molecular Formula | C20H15ClF3N3O4S3 |
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| Molecular Weight | 550.01 g/mol |
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| Exact Mass | 548.99 |
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| IUPAC Name | 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | O=C(O)C1(NSc2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1 |
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| InChI | InChI=1S/C20H15ClF3N3O4S3/c21-12-4-5-15(25-10-12)16-6-7-17(32-16)33-27-19(18(28)29)9-14(19)11-2-1-3-13(8-11)26-34(30,31)20(22,23)24/h1-8,10,14,26-27H,9H2,(H,28,29) |
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| InChIKey | MNMUYCBACFRLGW-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 108.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.01 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 89220782) is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NSc2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MNMUYCBACFRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S3/c21-12-4-5-15(25-10-12)16-6-7-17(32-16)33-27-19(18(28)29)9-14(19)11-2-1-3-13(8-11)26-34(30,31)20(22,23)24/h1-8,10,14,26-27H,9H2,(H,28,29).
What are the key properties of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.01 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).