About 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474338) has the molecular formula C27H30FN5O2S
and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.
Molecular Properties
| Compound Name | 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one |
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| PubChem CID | 58474338 |
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| Molecular Formula | C27H30FN5O2S |
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| Molecular Weight | 507.64 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one |
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| SMILES | CCN(CC)CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1 |
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| InChI | InChI=1S/C27H30FN5O2S/c1-3-32(4-2)11-12-33-17-23(30-31-33)26-16-22-27(36-26)25(9-10-29-22)35-24-8-7-19(15-21(24)28)14-20(34)13-18-5-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3 |
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| InChIKey | FYTYXOPJOPHKLJ-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.64 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474338) is 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CCN(CC)CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The InChIKey is FYTYXOPJOPHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-3-32(4-2)11-12-33-17-23(30-31-33)26-16-22-27(36-26)25(9-10-29-22)35-24-8-7-19(15-21(24)28)14-20(34)13-18-5-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 507.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[1-[2-(diethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).