3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide

C33H31FN4O3S — CID 58207667

About 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide (PubChem CID 58207667) has the molecular formula C33H31FN4O3S and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide
• PubChem CID: 58207667
• Molecular Formula: C33H31FN4O3S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.21
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)NC)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H31FN4O3S/c1-3-12-36-19-23-7-9-27(38-20-23)31-18-28-32(42-31)30(11-13-37-28)41-29-10-8-22(17-26(29)34)16-25(39)15-21-5-4-6-24(14-21)33(40)35-2/h4-11,13-14,17-18,20,36H,3,12,15-16,19H2,1-2H3,(H,35,40)
• InChIKey: REBKEPIUHGMPRU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide (CID 58207667) is 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide.

What is the SMILES notation for 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide?

The canonical SMILES for 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)NC)c5)cc4F)c3s2)nc1.

What is the InChIKey of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide?

The InChIKey is REBKEPIUHGMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3S/c1-3-12-36-19-23-7-9-27(38-20-23)31-18-28-32(42-31)30(11-13-37-28)41-29-10-8-22(17-26(29)34)16-25(39)15-21-5-4-6-24(14-21)33(40)35-2/h4-11,13-14,17-18,20,36H,3,12,15-16,19H2,1-2H3,(H,35,40).

What are the key properties of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide?

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide has a molecular weight of 582.70 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide is sourced from PubChem (CID 58207667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).