1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C36H32F2N2O4S — CID 152955102

About 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 152955102) has the molecular formula C36H32F2N2O4S and a molecular weight of 626.73 g/mol. Its IUPAC name is 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 152955102
• Molecular Formula: C36H32F2N2O4S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.21
• IUPAC Name: 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: CCOCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1
• InChI: InChI=1S/C36H32F2N2O4S/c1-2-43-22-39-21-24-3-8-26(9-4-24)32-20-29-35(45-32)31(13-16-40-29)44-30-12-7-25(17-28(30)38)19-34(42)36(14-15-36)33(41)18-23-5-10-27(37)11-6-23/h3-13,16-17,20,39H,2,14-15,18-19,21-22H2,1H3
• InChIKey: UPLUVXZLCAUVGN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 152955102) is 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is CCOCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1.

What is the InChIKey of 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is UPLUVXZLCAUVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N2O4S/c1-2-43-22-39-21-24-3-8-26(9-4-24)32-20-29-35(45-32)31(13-16-40-29)44-30-12-7-25(17-28(30)38)19-34(42)36(14-15-36)33(41)18-23-5-10-27(37)11-6-23/h3-13,16-17,20,39H,2,14-15,18-19,21-22H2,1H3.

What are the key properties of 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 626.73 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 152955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).