3-[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 58207721

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

3-[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 58207721) has the molecular formula C₃₁H₃₀FN₅O₃S and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[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: 3-[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: 58207721
• Molecular Formula: C₃₁H₃₀FN₅O₃S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-[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)Cc5cccc(C(N)=O)c5)cc4F)c3s2)n1C
• InChI: InChI=1S/C31H30FN5O3S/c1-3-10-34-17-22-18-36-31(37(22)2)28-16-25-29(41-28)27(9-11-35-25)40-26-8-7-20(15-24(26)32)14-23(38)13-19-5-4-6-21(12-19)30(33)39/h4-9,11-12,15-16,18,34H,3,10,13-14,17H2,1-2H3,(H2,33,39)
• InChIKey: MXSFTVPZOBEIMJ-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 3-[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 3-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (CID 58207721) is 3-[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 3-[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 3-[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)Cc5cccc(C(N)=O)c5)cc4F)c3s2)n1C.

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

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

3-[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 3-[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 58207721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58207721 — identifiers, structure, computed properties (public domain)

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