2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

C26H20FN5O3S — CID 66649311

About 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 66649311) has the molecular formula C26H20FN5O3S and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• PubChem CID: 66649311
• Molecular Formula: C26H20FN5O3S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• SMILES: Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C26H20FN5O3S/c1-32-12-11-30-25(32)21-14-18-23(36-21)20(9-10-29-18)35-19-8-7-15(13-17(19)27)22(24(28)33)26(34)31-16-5-3-2-4-6-16/h2-14,22H,1H3,(H2,28,33)(H,31,34)
• InChIKey: JHQJGZNFLBGVOW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 66649311) is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccccc4)cc3F)c2s1.

What is the InChIKey of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The InChIKey is JHQJGZNFLBGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3S/c1-32-12-11-30-25(32)21-14-18-23(36-21)20(9-10-29-18)35-19-8-7-15(13-17(19)27)22(24(28)33)26(34)31-16-5-3-2-4-6-16/h2-14,22H,1H3,(H2,28,33)(H,31,34).

What are the key properties of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 501.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66649311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).