About 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 121267891) has the molecular formula C24H18F4N4O3S2
and a molecular weight of 550.56 g/mol. Its IUPAC name is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide |
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| PubChem CID | 121267891 |
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| Molecular Formula | C24H18F4N4O3S2 |
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| Molecular Weight | 550.56 g/mol |
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| Exact Mass | 550.08 |
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| IUPAC Name | 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide |
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| SMILES | CS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3s2)c1 |
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| InChI | InChI=1S/C24H18F4N4O3S2/c1-37(2,35)32-22(33)13-8-17(21(29)30-11-13)20-9-12-7-15(4-6-19(12)36-20)31-23(34)16-10-14(24(26,27)28)3-5-18(16)25/h3-11H,1-2H3,(H2,29,30)(H,31,34) |
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| InChIKey | LVVMPDZXTNGTBQ-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 114.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 550.56 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 121267891) is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is CS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3s2)c1.
What is the InChIKey of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is LVVMPDZXTNGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3S2/c1-37(2,35)32-22(33)13-8-17(21(29)30-11-13)20-9-12-7-15(4-6-19(12)36-20)31-23(34)16-10-14(24(26,27)28)3-5-18(16)25/h3-11H,1-2H3,(H2,29,30)(H,31,34).
What are the key properties of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121267891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).