About (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride
(E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride (PubChem CID 68554159) has the molecular formula C23H33Cl2N3O6S
and a molecular weight of 550.51 g/mol. Its IUPAC name is (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride.
Molecular Properties
| Compound Name | (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride |
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| PubChem CID | 68554159 |
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| Molecular Formula | C23H33Cl2N3O6S |
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| Molecular Weight | 550.51 g/mol |
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| Exact Mass | 549.15 |
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| IUPAC Name | (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride |
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| SMILES | CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(N)cc1C.Cl.Cl |
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| InChI | InChI=1S/C23H31N3O6S.2ClH/c1-4-5-6-13-33(28,29)26-22(27)10-8-18-7-9-20(31-12-11-30-3)15-21(18)32-23-17(2)14-19(24)16-25-23;;/h7-10,14-16H,4-6,11-13,24H2,1-3H3,(H,26,27);2*1H/b10-8+;; |
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| InChIKey | MEDZTVHOEVPCIK-PIHABLKOSA-N |
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| XLogP | 4.28 |
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| TPSA | 129.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.51 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride (CID 68554159) is (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(N)cc1C.Cl.Cl.
What is the InChIKey of (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride?
The InChIKey is MEDZTVHOEVPCIK-PIHABLKOSA-N. The full InChI is InChI=1S/C23H31N3O6S.2ClH/c1-4-5-6-13-33(28,29)26-22(27)10-8-18-7-9-20(31-12-11-30-3)15-21(18)32-23-17(2)14-19(24)16-25-23;;/h7-10,14-16H,4-6,11-13,24H2,1-3H3,(H,26,27);2*1H/b10-8+;;.
What are the key properties of (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride?
(E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride has a molecular weight of 550.51 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-amino-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide;dihydrochloride is sourced from PubChem (CID 68554159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).