About 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide (PubChem CID 59198491) has the molecular formula C28H22FN3O2S
and a molecular weight of 483.57 g/mol. Its IUPAC name is 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide |
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| PubChem CID | 59198491 |
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| Molecular Formula | C28H22FN3O2S |
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| Molecular Weight | 483.57 g/mol |
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| Exact Mass | 483.14 |
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| IUPAC Name | 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide |
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| SMILES | COc1ccc(CNc2ncc(C(N)=O)c3sc4cc(/C=C/c5ccc(F)cc5)ccc4c23)cc1 |
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| InChI | InChI=1S/C28H22FN3O2S/c1-34-21-11-6-19(7-12-21)15-31-28-25-22-13-8-18(3-2-17-4-9-20(29)10-5-17)14-24(22)35-26(25)23(16-32-28)27(30)33/h2-14,16H,15H2,1H3,(H2,30,33)(H,31,32)/b3-2+ |
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| InChIKey | RVKWFSNXNQTGEB-NSCUHMNNSA-N |
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| XLogP | 6.48 |
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| TPSA | 77.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 483.57 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The IUPAC name of 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide (CID 59198491) is 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide is COc1ccc(CNc2ncc(C(N)=O)c3sc4cc(/C=C/c5ccc(F)cc5)ccc4c23)cc1.
What is the InChIKey of 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The InChIKey is RVKWFSNXNQTGEB-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-34-21-11-6-19(7-12-21)15-31-28-25-22-13-8-18(3-2-17-4-9-20(29)10-5-17)14-24(22)35-26(25)23(16-32-28)27(30)33/h2-14,16H,15H2,1H3,(H2,30,33)(H,31,32)/b3-2+.
What are the key properties of 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 59198491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).