About N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 45488085) has the molecular formula C27H20FN5O4S
and a molecular weight of 529.55 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
Molecular Properties
| Compound Name | N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
|---|
| PubChem CID | 45488085 |
|---|
| Molecular Formula | C27H20FN5O4S |
|---|
| Molecular Weight | 529.55 g/mol |
|---|
| Exact Mass | 529.12 |
|---|
| IUPAC Name | N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
|---|
| SMILES | Cn1ccnc1C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1 |
|---|
| InChI | InChI=1S/C27H20FN5O4S/c1-33-12-11-30-27(33)25(36)22-14-19-26(38-22)21(9-10-29-19)37-20-8-7-17(13-18(20)28)32-24(35)15-23(34)31-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,31,34)(H,32,35) |
|---|
| InChIKey | QDDUFIFVBIXXSF-UHFFFAOYSA-N |
|---|
| XLogP | 5.16 |
|---|
| TPSA | 115.21 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 529.55 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 45488085) is N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is Cn1ccnc1C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1.
What is the InChIKey of N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The InChIKey is QDDUFIFVBIXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S/c1-33-12-11-30-27(33)25(36)22-14-19-26(38-22)21(9-10-29-19)37-20-8-7-17(13-18(20)28)32-24(35)15-23(34)31-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 529.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[2-(1-methylimidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).