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

C31H31FN4O4S — CID 58207702

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

1-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 58207702) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]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-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• PubChem CID: 58207702
• Molecular Formula: C31H31FN4O4S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.21
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• SMILES: CCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)nc1
• InChI: InChI=1S/C31H31FN4O4S/c1-3-11-38-12-10-33-18-22-4-6-26(35-19-22)30-17-27-31(41-30)29(8-9-34-27)39-28-7-5-21(15-25(28)32)14-24(37)16-23-13-20(2)40-36-23/h4-9,13,15,17,19,33H,3,10-12,14,16,18H2,1-2H3
• InChIKey: AKTADWCDVCKYBD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.46
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-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]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-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 58207702) is 1-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]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-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]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-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is CCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)nc1.

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

The InChIKey is AKTADWCDVCKYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4S/c1-3-11-38-12-10-33-18-22-4-6-26(35-19-22)30-17-27-31(41-30)29(8-9-34-27)39-28-7-5-21(15-25(28)32)14-24(37)16-23-13-20(2)40-36-23/h4-9,13,15,17,19,33H,3,10-12,14,16,18H2,1-2H3.

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

1-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 574.68 g/mol, XLogP of 6.46, 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-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 58207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).