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

C32H34FN4O3PS — CID 58207704

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

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207704) has the molecular formula C32H34FN4O3PS and a molecular weight of 604.69 g/mol. Its IUPAC name is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58207704
• Molecular Formula: C32H34FN4O3PS
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.21
• IUPAC Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H34FN4O3PS/c1-5-12-34-19-23-20-36-32(37(23)2)30-18-27-31(42-30)29(11-13-35-27)40-28-10-9-22(17-26(28)33)15-24(38)14-21-7-6-8-25(16-21)41(3,4)39/h6-11,13,16-18,20,34H,5,12,14-15,19H2,1-4H3
• InChIKey: VVVOWQIJCMSBBT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.73
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-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207704) is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]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-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)n1C.

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

The InChIKey is VVVOWQIJCMSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN4O3PS/c1-5-12-34-19-23-20-36-32(37(23)2)30-18-27-31(42-30)29(11-13-35-27)40-28-10-9-22(17-26(28)33)15-24(38)14-21-7-6-8-25(16-21)41(3,4)39/h6-11,13,16-18,20,34H,5,12,14-15,19H2,1-4H3.

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

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 604.69 g/mol, XLogP of 6.73, 12 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-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).