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

C30H28F2N4O3S — CID 148868914

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

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-fluorophenyl)propan-2-one (PubChem CID 148868914) has the molecular formula C30H28F2N4O3S and a molecular weight of 562.64 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]-3-(2-fluorophenyl)propan-2-one.

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]-3-(2-fluorophenyl)propan-2-one
• PubChem CID: 148868914
• Molecular Formula: C30H28F2N4O3S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-fluorophenyl)propan-2-one
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C30H28F2N4O3S/c1-36-21(17-33-11-12-38-2)18-35-30(36)28-16-25-29(40-28)27(9-10-34-25)39-26-8-7-19(14-24(26)32)13-22(37)15-20-5-3-4-6-23(20)31/h3-10,14,16,18,33H,11-13,15,17H2,1-2H3
• InChIKey: PATSKECGFNXXSQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-3-(2-fluorophenyl)propan-2-one?

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]-3-(2-fluorophenyl)propan-2-one (CID 148868914) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-fluorophenyl)propan-2-one.

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]-3-(2-fluorophenyl)propan-2-one?

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]-3-(2-fluorophenyl)propan-2-one is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(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]-3-(2-fluorophenyl)propan-2-one?

The InChIKey is PATSKECGFNXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3S/c1-36-21(17-33-11-12-38-2)18-35-30(36)28-16-25-29(40-28)27(9-10-34-25)39-26-8-7-19(14-24(26)32)13-22(37)15-20-5-3-4-6-23(20)31/h3-10,14,16,18,33H,11-13,15,17H2,1-2H3.

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]-3-(2-fluorophenyl)propan-2-one?

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-fluorophenyl)propan-2-one has a molecular weight of 562.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-(2-fluorophenyl)propan-2-one is sourced from PubChem (CID 148868914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).