5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

C33H30FNO4S2 — CID 153189785

About 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (PubChem CID 153189785) has the molecular formula C33H30FNO4S2 and a molecular weight of 587.74 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• PubChem CID: 153189785
• Molecular Formula: C33H30FNO4S2
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.16
• IUPAC Name: 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• SMILES: COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4F)c3s2)o1
• InChI: InChI=1S/C33H30FNO4S2/c1-37-16-6-5-9-25-11-13-30(38-25)32-21-28-33(41-32)31(14-15-35-28)39-29-12-10-23(19-27(29)34)18-26(40)20-24(36)17-22-7-3-2-4-8-22/h2-4,7-8,10-15,19,21H,5-6,9,16-18,20H2,1H3
• InChIKey: WHUUVPXMEPCBSD-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 61.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (CID 153189785) is 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

What is the SMILES notation for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4F)c3s2)o1.

What is the InChIKey of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The InChIKey is WHUUVPXMEPCBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO4S2/c1-37-16-6-5-9-25-11-13-30(38-25)32-21-28-33(41-32)31(14-15-35-28)39-29-12-10-23(19-27(29)34)18-26(40)20-24(36)17-22-7-3-2-4-8-22/h2-4,7-8,10-15,19,21H,5-6,9,16-18,20H2,1H3.

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

5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one has a molecular weight of 587.74 g/mol, XLogP of 8.57, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 153189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).