About but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine (PubChem CID 68919622) has the molecular formula C21H20FN3O7S2
and a molecular weight of 509.54 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine |
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| PubChem CID | 68919622 |
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| Molecular Formula | C21H20FN3O7S2 |
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| Molecular Weight | 509.54 g/mol |
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| Exact Mass | 509.07 |
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| IUPAC Name | but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(OC)n2)s1.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C17H16FN3O3S2.C4H4O4/c1-19-10-11-9-13(12-5-4-8-20-16(12)18)17(25-11)26(22,23)15-7-3-6-14(21-15)24-2;5-3(6)1-2-4(7)8/h3-9,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | LZSHMNJHPRDPLM-UHFFFAOYSA-N |
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| XLogP | 2.62 |
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| TPSA | 155.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.54 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine (CID 68919622) is but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(OC)n2)s1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?
The InChIKey is LZSHMNJHPRDPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2.C4H4O4/c1-19-10-11-9-13(12-5-4-8-20-16(12)18)17(25-11)26(22,23)15-7-3-6-14(21-15)24-2;5-3(6)1-2-4(7)8/h3-9,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine has a molecular weight of 509.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 68919622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).