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

C27H22FN5O4S — CID 66649125

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

2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 66649125) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• PubChem CID: 66649125
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• SMILES: NC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1
• InChI: InChI=1S/C27H22FN5O4S/c28-18-12-16(24(26(29)35)27(36)32-17-4-2-1-3-5-17)6-7-21(18)37-22-8-9-30-19-13-23(38-25(19)22)20-14-33(10-11-34)15-31-20/h1-9,12-15,24,34H,10-11H2,(H2,29,35)(H,32,36)
• InChIKey: LDEISUCEBUDBQO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 132.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The IUPAC name of 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 66649125) is 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

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

The canonical SMILES for 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is NC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1.

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

The InChIKey is LDEISUCEBUDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c28-18-12-16(24(26(29)35)27(36)32-17-4-2-1-3-5-17)6-7-21(18)37-22-8-9-30-19-13-23(38-25(19)22)20-14-33(10-11-34)15-31-20/h1-9,12-15,24,34H,10-11H2,(H2,29,35)(H,32,36).

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

2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 531.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66649125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).