1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

C35H35FN4O4S — CID 158248299

About 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (PubChem CID 158248299) has the molecular formula C35H35FN4O4S and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
• PubChem CID: 158248299
• Molecular Formula: C35H35FN4O4S
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.24
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)n1C
• InChI: InChI=1S/C35H35FN4O4S/c1-22-4-6-23(7-5-22)17-31(41)35(11-12-35)32(42)18-24-8-9-28(26(36)16-24)44-29-10-13-38-27-19-30(45-33(27)29)34-39-21-25(40(34)2)20-37-14-15-43-3/h4-10,13,16,19,21,37H,11-12,14-15,17-18,20H2,1-3H3
• InChIKey: AIMRBQSZVIATQJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.38
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 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (CID 158248299) is 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.

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

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)n1C.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

The InChIKey is AIMRBQSZVIATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4S/c1-22-4-6-23(7-5-22)17-31(41)35(11-12-35)32(42)18-24-8-9-28(26(36)16-24)44-29-10-13-38-27-19-30(45-33(27)29)34-39-21-25(40(34)2)20-37-14-15-43-3/h4-10,13,16,19,21,37H,11-12,14-15,17-18,20H2,1-3H3.

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

1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone has a molecular weight of 626.75 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 158248299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).