5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

C35H32F2N2O2S2 — CID 58474605

About 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (PubChem CID 58474605) has the molecular formula C35H32F2N2O2S2 and a molecular weight of 614.78 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• PubChem CID: 58474605
• Molecular Formula: C35H32F2N2O2S2
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.19
• IUPAC Name: 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• SMILES: CCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
• InChI: InChI=1S/C35H32F2N2O2S2/c1-2-3-4-5-6-24-9-13-30(39-22-24)34-21-31-35(43-34)33(15-16-38-31)41-32-14-10-25(19-29(32)37)18-28(42)20-27(40)17-23-7-11-26(36)12-8-23/h7-16,19,21-22H,2-6,17-18,20H2,1H3
• InChIKey: DZEXZPQUDULIGX-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 52.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (CID 58474605) is 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

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

The canonical SMILES for 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is CCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1.

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

The InChIKey is DZEXZPQUDULIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N2O2S2/c1-2-3-4-5-6-24-9-13-30(39-22-24)34-21-31-35(43-34)33(15-16-38-31)41-32-14-10-25(19-29(32)37)18-28(42)20-27(40)17-23-7-11-26(36)12-8-23/h7-16,19,21-22H,2-6,17-18,20H2,1H3.

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

5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 614.78 g/mol, XLogP of 9.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-(5-hexyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58474605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).