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

C35H32FNO5S — CID 147229813

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

1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (PubChem CID 147229813) has the molecular formula C35H32FNO5S and a molecular weight of 597.71 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-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-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• PubChem CID: 147229813
• Molecular Formula: C35H32FNO5S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.20
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• SMILES: COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1
• InChI: InChI=1S/C35H32FNO5S/c1-40-18-6-5-9-25-11-13-29(41-25)31-22-27-34(43-31)30(14-17-37-27)42-28-12-10-24(19-26(28)36)21-33(39)35(15-16-35)32(38)20-23-7-3-2-4-8-23/h2-4,7-8,10-14,17,19,22H,5-6,9,15-16,18,20-21H2,1H3
• InChIKey: CIRRAGAESADEIO-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 78.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-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-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (CID 147229813) is 1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-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-(4-methoxybutyl)furan-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-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is COCCCCc1ccc(-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-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The InChIKey is CIRRAGAESADEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO5S/c1-40-18-6-5-9-25-11-13-29(41-25)31-22-27-34(43-31)30(14-17-37-27)42-28-12-10-24(19-26(28)36)21-33(39)35(15-16-35)32(38)20-23-7-3-2-4-8-23/h2-4,7-8,10-14,17,19,22H,5-6,9,15-16,18,20-21H2,1H3.

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

1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone has a molecular weight of 597.71 g/mol, XLogP of 8.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is sourced from PubChem (CID 147229813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).