4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide

C32H32FN5O4S — CID 160951406

About 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide

4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide (PubChem CID 160951406) has the molecular formula C32H32FN5O4S and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide
• PubChem CID: 160951406
• Molecular Formula: C32H32FN5O4S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H32FN5O4S/c1-37(22-7-5-4-6-8-22)30(40)17-24(39)15-21-9-10-27(25(33)16-21)42-28-11-12-35-26-18-29(43-31(26)28)32-36-20-23(38(32)2)19-34-13-14-41-3/h4-12,16,18,20,34H,13-15,17,19H2,1-3H3
• InChIKey: SVURVUBXLKYLSM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?

The IUPAC name of 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide (CID 160951406) is 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide.

What is the SMILES notation for 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?

The canonical SMILES for 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)n1C.

What is the InChIKey of 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?

The InChIKey is SVURVUBXLKYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4S/c1-37(22-7-5-4-6-8-22)30(40)17-24(39)15-21-9-10-27(25(33)16-21)42-28-11-12-35-26-18-29(43-31(26)28)32-36-20-23(38(32)2)19-34-13-14-41-3/h4-12,16,18,20,34H,13-15,17,19H2,1-3H3.

What are the key properties of 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?

4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide has a molecular weight of 601.70 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 160951406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).