1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C34H36FN3O5S — CID 58207688

About 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 58207688) has the molecular formula C34H36FN3O5S and a molecular weight of 617.74 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• PubChem CID: 58207688
• Molecular Formula: C34H36FN3O5S
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.24
• IUPAC Name: 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• SMILES: CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)cc1
• InChI: InChI=1S/C34H36FN3O5S/c1-3-13-40-15-16-41-14-12-36-22-24-4-7-26(8-5-24)33-21-30-34(44-33)32(10-11-37-30)42-31-9-6-25(19-29(31)35)18-28(39)20-27-17-23(2)43-38-27/h4-11,17,19,21,36H,3,12-16,18,20,22H2,1-2H3
• InChIKey: FUPKYTRJAFOHJG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 58207688) is 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

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

The canonical SMILES for 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)cc1.

What is the InChIKey of 1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

The InChIKey is FUPKYTRJAFOHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O5S/c1-3-13-40-15-16-41-14-12-36-22-24-4-7-26(8-5-24)33-21-30-34(44-33)32(10-11-37-30)42-31-9-6-25(19-29(31)35)18-28(39)20-27-17-23(2)43-38-27/h4-11,17,19,21,36H,3,12-16,18,20,22H2,1-2H3.

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

1-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 617.74 g/mol, XLogP of 7.08, 17 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-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 58207688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).