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

C27H22FN5O3S — CID 56952158

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

N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide (PubChem CID 56952158) 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-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide
• PubChem CID: 56952158
• Molecular Formula: C27H22FN5O3S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.14
• IUPAC Name: N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide
• SMILES: CC(C(N)=O)C(=O)N(c1ccccc1)c1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1
• InChI: InChI=1S/C27H22FN5O3S/c1-16(25(29)34)27(35)33(17-6-4-3-5-7-17)18-8-9-21(19(28)14-18)36-22-10-11-30-20-15-23(37-24(20)22)26-31-12-13-32(26)2/h3-16H,1-2H3,(H2,29,34)
• InChIKey: INKZBHQOFHZENE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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 N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide?

The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide (CID 56952158) is N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide.

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

The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide is CC(C(N)=O)C(=O)N(c1ccccc1)c1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1.

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

The InChIKey is INKZBHQOFHZENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-16(25(29)34)27(35)33(17-6-4-3-5-7-17)18-8-9-21(19(28)14-18)36-22-10-11-30-20-15-23(37-24(20)22)26-31-12-13-32(26)2/h3-16H,1-2H3,(H2,29,34).

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

N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide has a molecular weight of 515.57 g/mol, XLogP of 5.41, 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-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide is sourced from PubChem (CID 56952158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).