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-phenylethanone

C34H33FN4O4S — CID 147273813

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-phenylethanone

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-phenylethanone (PubChem CID 147273813) has the molecular formula C34H33FN4O4S and a molecular weight of 612.73 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-phenylethanone.

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-phenylethanone
• PubChem CID: 147273813
• Molecular Formula: C34H33FN4O4S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.22
• 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-phenylethanone
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)n1C
• InChI: InChI=1S/C34H33FN4O4S/c1-39-24(20-36-14-15-42-2)21-38-33(39)29-19-26-32(44-29)28(10-13-37-26)43-27-9-8-23(16-25(27)35)18-31(41)34(11-12-34)30(40)17-22-6-4-3-5-7-22/h3-10,13,16,19,21,36H,11-12,14-15,17-18,20H2,1-2H3
• InChIKey: CQYPAFSUONVNKH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.07
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-phenylethanone?

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-phenylethanone (CID 147273813) 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-phenylethanone.

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-phenylethanone?

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-phenylethanone is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)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-phenylethanone?

The InChIKey is CQYPAFSUONVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4S/c1-39-24(20-36-14-15-42-2)21-38-33(39)29-19-26-32(44-29)28(10-13-37-26)43-27-9-8-23(16-25(27)35)18-31(41)34(11-12-34)30(40)17-22-6-4-3-5-7-22/h3-10,13,16,19,21,36H,11-12,14-15,17-18,20H2,1-2H3.

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-phenylethanone?

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-phenylethanone has a molecular weight of 612.73 g/mol, XLogP of 6.07, 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-phenylethanone is sourced from PubChem (CID 147273813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).