1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one

C32H32FN3O4S — CID 58207738

About 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one (PubChem CID 58207738) has the molecular formula C32H32FN3O4S and a molecular weight of 573.69 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]-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one
• PubChem CID: 58207738
• Molecular Formula: C32H32FN3O4S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.21
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one
• SMILES: COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(OC)cc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H32FN3O4S/c1-36-23(6-4-5-15-38-2)20-35-32(36)30-19-27-31(41-30)29(13-14-34-27)40-28-12-9-22(18-26(28)33)17-24(37)16-21-7-10-25(39-3)11-8-21/h7-14,18-20H,4-6,15-17H2,1-3H3
• InChIKey: GVUUYQJDCUZXJU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one (CID 58207738) is 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one.

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]-3-(4-methoxyphenyl)propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one is COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(OC)cc5)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]-3-(4-methoxyphenyl)propan-2-one?

The InChIKey is GVUUYQJDCUZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4S/c1-36-23(6-4-5-15-38-2)20-35-32(36)30-19-27-31(41-30)29(13-14-34-27)40-28-12-9-22(18-26(28)33)17-24(37)16-21-7-10-25(39-3)11-8-21/h7-14,18-20H,4-6,15-17H2,1-3H3.

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]-3-(4-methoxyphenyl)propan-2-one?

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 573.69 g/mol, XLogP of 6.96, 13 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]-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 58207738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).