About 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 118130040) has the molecular formula C21H20N6O3S
and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide |
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| PubChem CID | 118130040 |
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| Molecular Formula | C21H20N6O3S |
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| Molecular Weight | 436.50 g/mol |
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| Exact Mass | 436.13 |
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| IUPAC Name | 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide |
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| SMILES | Cn1ccnc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S(C)(C)=O)cnc2N)c1 |
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| InChI | InChI=1S/C21H20N6O3S/c1-27-10-9-23-19(27)21(29)25-17-6-4-5-14(11-17)7-8-15-12-16(13-24-18(15)22)20(28)26-31(2,3)30/h4-6,9-13H,1-3H3,(H2,22,24)(H,25,29) |
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| InChIKey | GXBVXYVVNHJNFV-UHFFFAOYSA-N |
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| XLogP | 1.92 |
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| TPSA | 132.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.50 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 118130040) is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cn1ccnc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S(C)(C)=O)cnc2N)c1.
What is the InChIKey of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is GXBVXYVVNHJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-27-10-9-23-19(27)21(29)25-17-6-4-5-14(11-17)7-8-15-12-16(13-24-18(15)22)20(28)26-31(2,3)30/h4-6,9-13H,1-3H3,(H2,22,24)(H,25,29).
What are the key properties of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 118130040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).