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

C33H33FN3O4PS — CID 58207636

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

1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207636) has the molecular formula C33H33FN3O4PS and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58207636
• Molecular Formula: C33H33FN3O4PS
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.19
• IUPAC Name: 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(P(C)(C)=O)cc5)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H33FN3O4PS/c1-40-15-14-35-20-24-6-10-28(37-21-24)32-19-29-33(43-32)31(12-13-36-29)41-30-11-7-23(18-27(30)34)17-25(38)16-22-4-8-26(9-5-22)42(2,3)39/h4-13,18-19,21,35H,14-17,20H2,1-3H3
• InChIKey: JARBURDYTOOYHW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	6.63
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-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207636) is 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

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

The canonical SMILES for 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(P(C)(C)=O)cc5)cc4F)c3s2)nc1.

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

The InChIKey is JARBURDYTOOYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN3O4PS/c1-40-15-14-35-20-24-6-10-28(37-21-24)32-19-29-33(43-32)31(12-13-36-29)41-30-11-7-23(18-27(30)34)17-25(38)16-22-4-8-26(9-5-22)42(2,3)39/h4-13,18-19,21,35H,14-17,20H2,1-3H3.

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

1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 617.68 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).