About 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53296802) has the molecular formula C23H15ClFN4O3S+
and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
Molecular Properties
| Compound Name | 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one |
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| PubChem CID | 53296802 |
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| Molecular Formula | C23H15ClFN4O3S+ |
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| Molecular Weight | 481.92 g/mol |
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| Exact Mass | 481.05 |
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| IUPAC Name | 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one |
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| SMILES | C[n+]1[nH]oc(=O)c1C(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3cccc(F)c3)c2c1N |
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| InChI | InChI=1S/C23H14ClFN4O3S/c1-29-19(23(31)32-28-29)20(30)21-18(26)17-15(12-3-2-4-14(25)9-12)10-16(27-22(17)33-21)11-5-7-13(24)8-6-11/h2-10H,1H3,(H2-,26,28,30,31)/p+1 |
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| InChIKey | WNHQZAGQFFLSPW-UHFFFAOYSA-O |
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| XLogP | 4.34 |
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| TPSA | 105.86 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 | 33 |
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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 | 481.92 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53296802) is 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is C[n+]1[nH]oc(=O)c1C(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3cccc(F)c3)c2c1N.
What is the InChIKey of 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is WNHQZAGQFFLSPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H14ClFN4O3S/c1-29-19(23(31)32-28-29)20(30)21-18(26)17-15(12-3-2-4-14(25)9-12)10-16(27-22(17)33-21)11-5-7-13(24)8-6-11/h2-10H,1H3,(H2-,26,28,30,31)/p+1.
What are the key properties of 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 481.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).