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

C30H27F3N4O3S — CID 158689859

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

1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 158689859) has the molecular formula C30H27F3N4O3S and a molecular weight of 580.63 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 158689859
• Molecular Formula: C30H27F3N4O3S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.18
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(F)ccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C30H27F3N4O3S/c1-37-21(16-34-9-10-39-2)17-36-30(37)28-15-25-29(41-28)27(7-8-35-25)40-26-6-3-18(12-24(26)33)11-22(38)14-19-13-20(31)4-5-23(19)32/h3-8,12-13,15,17,34H,9-11,14,16H2,1-2H3
• InChIKey: YZQWMFDCWAYTFB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	6.00
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-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 158689859) is 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

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

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(F)ccc5F)cc4F)c3s2)n1C.

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

The InChIKey is YZQWMFDCWAYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3S/c1-37-21(16-34-9-10-39-2)17-36-30(37)28-15-25-29(41-28)27(7-8-35-25)40-26-6-3-18(12-24(26)33)11-22(38)14-19-13-20(31)4-5-23(19)32/h3-8,12-13,15,17,34H,9-11,14,16H2,1-2H3.

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

1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 580.63 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 158689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).