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

C35H33FN2O3S2 — CID 159762466

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

5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one (PubChem CID 159762466) has the molecular formula C35H33FN2O3S2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one
• PubChem CID: 159762466
• Molecular Formula: C35H33FN2O3S2
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.19
• IUPAC Name: 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one
• SMILES: CCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5OC)cc4F)c3s2)c1
• InChI: InChI=1S/C35H33FN2O3S2/c1-3-14-37-22-24-7-6-9-26(16-24)34-21-30-35(43-34)33(13-15-38-30)41-32-12-11-23(18-29(32)36)17-28(42)20-27(39)19-25-8-4-5-10-31(25)40-2/h4-13,15-16,18,21,37H,3,14,17,19-20,22H2,1-2H3
• InChIKey: NFBKHETVZMYRRN-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
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-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one (CID 159762466) is 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one.

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

The canonical SMILES for 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one is CCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5OC)cc4F)c3s2)c1.

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

The InChIKey is NFBKHETVZMYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O3S2/c1-3-14-37-22-24-7-6-9-26(16-24)34-21-30-35(43-34)33(13-15-38-30)41-32-12-11-23(18-29(32)36)17-28(42)20-27(39)19-25-8-4-5-10-31(25)40-2/h4-13,15-16,18,21,37H,3,14,17,19-20,22H2,1-2H3.

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

5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 612.79 g/mol, XLogP of 8.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 159762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).