1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

C35H32FNO4S — CID 157189206

About 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (PubChem CID 157189206) has the molecular formula C35H32FNO4S and a molecular weight of 581.71 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-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-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• PubChem CID: 157189206
• Molecular Formula: C35H32FNO4S
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.20
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• SMILES: CCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1
• InChI: InChI=1S/C35H32FNO4S/c1-2-3-5-10-25-12-14-29(40-25)31-22-27-34(42-31)30(15-18-37-27)41-28-13-11-24(19-26(28)36)21-33(39)35(16-17-35)32(38)20-23-8-6-4-7-9-23/h4,6-9,11-15,18-19,22H,2-3,5,10,16-17,20-21H2,1H3
• InChIKey: APMMVWADWSCKET-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-pentylfuran-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-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (CID 157189206) is 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-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-pentylfuran-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-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is CCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The InChIKey is APMMVWADWSCKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO4S/c1-2-3-5-10-25-12-14-29(40-25)31-22-27-34(42-31)30(15-18-37-27)41-28-13-11-24(19-26(28)36)21-33(39)35(16-17-35)32(38)20-23-8-6-4-7-9-23/h4,6-9,11-15,18-19,22H,2-3,5,10,16-17,20-21H2,1H3.

What are the key properties of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone has a molecular weight of 581.71 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is sourced from PubChem (CID 157189206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).