About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide (PubChem CID 44565165) has the molecular formula C27H22FN5O3S
and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide |
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| PubChem CID | 44565165 |
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| Molecular Formula | C27H22FN5O3S |
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| Molecular Weight | 515.57 g/mol |
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| Exact Mass | 515.14 |
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| IUPAC Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide |
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| SMILES | CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1 |
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| InChI | InChI=1S/C27H22FN5O3S/c1-32-15-21(30-16-32)24-13-20-27(37-24)23(10-11-29-20)36-22-9-8-17(12-19(22)28)31-25(34)14-26(35)33(2)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3,(H,31,34) |
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| InChIKey | MMRWFYJZBLPXLP-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 89.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.57 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide (CID 44565165) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide is CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?
The InChIKey is MMRWFYJZBLPXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-32-15-21(30-16-32)24-13-20-27(37-24)23(10-11-29-20)36-22-9-8-17(12-19(22)28)31-25(34)14-26(35)33(2)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3,(H,31,34).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide has a molecular weight of 515.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide is sourced from PubChem (CID 44565165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).