1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione

C33H31F2N3O4S — CID 58207799

About 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione (PubChem CID 58207799) has the molecular formula C33H31F2N3O4S and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione
• PubChem CID: 58207799
• Molecular Formula: C33H31F2N3O4S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.20
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione
• SMILES: COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C33H31F2N3O4S/c1-38-23(8-5-6-14-41-2)20-37-33(38)31-19-28-32(43-31)30(12-13-36-28)42-29-11-10-21(16-27(29)35)15-24(39)18-25(40)17-22-7-3-4-9-26(22)34/h3-4,7,9-13,16,19-20H,5-6,8,14-15,17-18H2,1-2H3
• InChIKey: HHMDTNVYWBPVHP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione?

The IUPAC name of 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione (CID 58207799) is 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione is COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione?

The InChIKey is HHMDTNVYWBPVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O4S/c1-38-23(8-5-6-14-41-2)20-37-33(38)31-19-28-32(43-31)30(12-13-36-28)42-29-11-10-21(16-27(29)35)15-24(39)18-25(40)17-22-7-3-4-9-26(22)34/h3-4,7,9-13,16,19-20H,5-6,8,14-15,17-18H2,1-2H3.

What are the key properties of 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione?

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione has a molecular weight of 603.69 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)pentane-2,4-dione is sourced from PubChem (CID 58207799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).