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

C33H31FN4O4S — CID 58207800

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

3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide (PubChem CID 58207800) has the molecular formula C33H31FN4O4S and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide
• PubChem CID: 58207800
• Molecular Formula: C33H31FN4O4S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.21
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CNCCOC)cn5)sc34)c(F)c2)c1
• InChI: InChI=1S/C33H31FN4O4S/c1-35-33(40)24-5-3-4-21(14-24)15-25(39)16-22-7-9-29(26(34)17-22)42-30-10-11-37-28-18-31(43-32(28)30)27-8-6-23(20-38-27)19-36-12-13-41-2/h3-11,14,17-18,20,36H,12-13,15-16,19H2,1-2H3,(H,35,40)
• InChIKey: ZBGHIKMZARGPGB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.74
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-[5-[(2-methoxyethylamino)methyl]-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-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide (CID 58207800) is 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-[(2-methoxyethylamino)methyl]-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-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide is CNC(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CNCCOC)cn5)sc34)c(F)c2)c1.

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

The InChIKey is ZBGHIKMZARGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O4S/c1-35-33(40)24-5-3-4-21(14-24)15-25(39)16-22-7-9-29(26(34)17-22)42-30-10-11-37-28-18-31(43-32(28)30)27-8-6-23(20-38-27)19-36-12-13-41-2/h3-11,14,17-18,20,36H,12-13,15-16,19H2,1-2H3,(H,35,40).

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

3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide has a molecular weight of 598.70 g/mol, XLogP of 5.74, 13 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-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N-methylbenzamide is sourced from PubChem (CID 58207800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).