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

C32H30F2N4O4S — CID 158578253

About 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)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-(2-fluorophenyl)pentane-2,4-dione (PubChem CID 158578253) has the molecular formula C32H30F2N4O4S and a molecular weight of 604.68 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-(2-fluorophenyl)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-(2-fluorophenyl)pentane-2,4-dione
• PubChem CID: 158578253
• Molecular Formula: C32H30F2N4O4S
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.20
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H30F2N4O4S/c1-38-22(18-35-11-12-41-2)19-37-32(38)30-17-27-31(43-30)29(9-10-36-27)42-28-8-7-20(14-26(28)34)13-23(39)16-24(40)15-21-5-3-4-6-25(21)33/h3-10,14,17,19,35H,11-13,15-16,18H2,1-2H3
• InChIKey: VFBURUAWBXEAJV-UHFFFAOYSA-N
• XLogP: 5.82
• 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	604.68
LogP ≤ 5	5.82
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-(2-fluorophenyl)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-(2-fluorophenyl)pentane-2,4-dione (CID 158578253) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)pentane-2,4-dione is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)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-(2-fluorophenyl)pentane-2,4-dione?

The InChIKey is VFBURUAWBXEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O4S/c1-38-22(18-35-11-12-41-2)19-37-32(38)30-17-27-31(43-30)29(9-10-36-27)42-28-8-7-20(14-26(28)34)13-23(39)16-24(40)15-21-5-3-4-6-25(21)33/h3-10,14,17,19,35H,11-13,15-16,18H2,1-2H3.

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-(2-fluorophenyl)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-(2-fluorophenyl)pentane-2,4-dione has a molecular weight of 604.68 g/mol, XLogP of 5.82, 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-(2-fluorophenyl)pentane-2,4-dione is sourced from PubChem (CID 158578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).