1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

C30H24FN3O3S — CID 159461841

About 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (PubChem CID 159461841) has the molecular formula C30H24FN3O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• PubChem CID: 159461841
• Molecular Formula: C30H24FN3O3S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)c1
• InChI: InChI=1S/C30H24FN3O3S/c1-34-17-23(33-18-34)26-16-22-29(38-26)25(9-12-32-22)37-24-8-7-20(13-21(24)31)15-28(36)30(10-11-30)27(35)14-19-5-3-2-4-6-19/h2-9,12-13,16-18H,10-11,14-15H2,1H3
• InChIKey: LURLXOSCHVKKBG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
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 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (CID 159461841) is 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.

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

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)c1.

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

The InChIKey is LURLXOSCHVKKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3S/c1-34-17-23(33-18-34)26-16-22-29(38-26)25(9-12-32-22)37-24-8-7-20(13-21(24)31)15-28(36)30(10-11-30)27(35)14-19-5-3-2-4-6-19/h2-9,12-13,16-18H,10-11,14-15H2,1H3.

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

1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone has a molecular weight of 525.61 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is sourced from PubChem (CID 159461841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).