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

C33H30FN3O4S — CID 58207801

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

methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate (PubChem CID 58207801) has the molecular formula C33H30FN3O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate
• PubChem CID: 58207801
• Molecular Formula: C33H30FN3O4S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.19
• IUPAC Name: methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)OC)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H30FN3O4S/c1-3-12-35-19-23-7-9-27(37-20-23)31-18-28-32(42-31)30(11-13-36-28)41-29-10-8-22(17-26(29)34)16-25(38)15-21-5-4-6-24(14-21)33(39)40-2/h4-11,13-14,17-18,20,35H,3,12,15-16,19H2,1-2H3
• InChIKey: YLYGODHUFSAQNF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.93
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 methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate?

The IUPAC name of methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate (CID 58207801) is methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate.

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

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

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

The InChIKey is YLYGODHUFSAQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S/c1-3-12-35-19-23-7-9-27(37-20-23)31-18-28-32(42-31)30(11-13-36-28)41-29-10-8-22(17-26(29)34)16-25(38)15-21-5-4-6-24(14-21)33(39)40-2/h4-11,13-14,17-18,20,35H,3,12,15-16,19H2,1-2H3.

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

methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate has a molecular weight of 583.69 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate is sourced from PubChem (CID 58207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).