1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione

C33H33FN4O4S — CID 158578254

About 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione (PubChem CID 158578254) has the molecular formula C33H33FN4O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
• PubChem CID: 158578254
• Molecular Formula: C33H33FN4O4S
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccc(C)cc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C33H33FN4O4S/c1-21-4-6-22(7-5-21)14-25(39)17-26(40)15-23-8-9-29(27(34)16-23)42-30-10-11-36-28-18-31(43-32(28)30)33-37-20-24(38(33)2)19-35-12-13-41-3/h4-11,16,18,20,35H,12-15,17,19H2,1-3H3
• InChIKey: KLDAQBKZZGRBMX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?

The IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione (CID 158578254) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccc(C)cc5)cc4F)c3s2)n1C.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?

The InChIKey is KLDAQBKZZGRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4S/c1-21-4-6-22(7-5-21)14-25(39)17-26(40)15-23-8-9-29(27(34)16-23)42-30-10-11-36-28-18-31(43-32(28)30)33-37-20-24(38(33)2)19-35-12-13-41-3/h4-11,16,18,20,35H,12-15,17,19H2,1-3H3.

What are the key properties of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione has a molecular weight of 600.72 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione is sourced from PubChem (CID 158578254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).