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

C32H31FN4O4S — CID 58207731

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

3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (PubChem CID 58207731) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• PubChem CID: 58207731
• Molecular Formula: C32H31FN4O4S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• SMILES: COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H31FN4O4S/c1-37-23(8-3-4-13-40-2)19-36-32(37)29-18-26-30(42-29)28(11-12-35-26)41-27-10-9-21(17-25(27)33)16-24(38)15-20-6-5-7-22(14-20)31(34)39/h5-7,9-12,14,17-19H,3-4,8,13,15-16H2,1-2H3,(H2,34,39)
• InChIKey: HYWBSDQJBAGWDO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (CID 58207731) is 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

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

The canonical SMILES for 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)n1C.

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

The InChIKey is HYWBSDQJBAGWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-37-23(8-3-4-13-40-2)19-36-32(37)29-18-26-30(42-29)28(11-12-35-26)41-27-10-9-21(17-25(27)33)16-24(38)15-20-6-5-7-22(14-20)31(34)39/h5-7,9-12,14,17-19H,3-4,8,13,15-16H2,1-2H3,(H2,34,39).

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

3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is sourced from PubChem (CID 58207731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).