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

C31H30FN5O3S — CID 58207794

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

4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (PubChem CID 58207794) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• PubChem CID: 58207794
• Molecular Formula: C31H30FN5O3S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.21
• IUPAC Name: 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• SMILES: CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(C(N)=O)cc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C31H30FN5O3S/c1-3-11-34-17-22-18-36-31(37(22)2)28-16-25-29(41-28)27(10-12-35-25)40-26-9-6-20(15-24(26)32)14-23(38)13-19-4-7-21(8-5-19)30(33)39/h4-10,12,15-16,18,34H,3,11,13-14,17H2,1-2H3,(H2,33,39)
• InChIKey: UXCMNDJTJAQJBX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

The IUPAC name of 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (CID 58207794) is 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

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

The canonical SMILES for 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(C(N)=O)cc5)cc4F)c3s2)n1C.

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

The InChIKey is UXCMNDJTJAQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-3-11-34-17-22-18-36-31(37(22)2)28-16-25-29(41-28)27(10-12-35-25)40-26-9-6-20(15-24(26)32)14-23(38)13-19-4-7-21(8-5-19)30(33)39/h4-10,12,15-16,18,34H,3,11,13-14,17H2,1-2H3,(H2,33,39).

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

4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide has a molecular weight of 571.68 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is sourced from PubChem (CID 58207794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).