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

C35H37FN3O4PS — CID 58207646

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

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207646) has the molecular formula C35H37FN3O4PS and a molecular weight of 645.74 g/mol. Its IUPAC name is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58207646
• Molecular Formula: C35H37FN3O4PS
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.22
• IUPAC Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C35H37FN3O4PS/c1-4-15-42-16-14-37-22-26-8-10-30(39-23-26)34-21-31-35(45-34)33(12-13-38-31)43-32-11-9-25(20-29(32)36)18-27(40)17-24-6-5-7-28(19-24)44(2,3)41/h5-13,19-21,23,37H,4,14-18,22H2,1-3H3
• InChIKey: WNFQHDLTKAXTCV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207646) is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

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

The canonical SMILES for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)nc1.

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

The InChIKey is WNFQHDLTKAXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN3O4PS/c1-4-15-42-16-14-37-22-26-8-10-30(39-23-26)34-21-31-35(45-34)33(12-13-38-31)43-32-11-9-25(20-29(32)36)18-27(40)17-24-6-5-7-28(19-24)44(2,3)41/h5-13,19-21,23,37H,4,14-18,22H2,1-3H3.

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

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 645.74 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).