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

C34H31FN2O4S3 — CID 158588668

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

5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide (PubChem CID 158588668) has the molecular formula C34H31FN2O4S3 and a molecular weight of 646.83 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide
• PubChem CID: 158588668
• Molecular Formula: C34H31FN2O4S3
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.14
• IUPAC Name: 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide
• SMILES: CCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4F)c3s2)c1.O=S=O
• InChI: InChI=1S/C34H31FN2O2S2.O2S/c1-2-14-36-22-25-9-6-10-26(16-25)33-21-30-34(41-33)32(13-15-37-30)39-31-12-11-24(19-29(31)35)18-28(40)20-27(38)17-23-7-4-3-5-8-23;1-3-2/h3-13,15-16,19,21,36H,2,14,17-18,20,22H2,1H3
• InChIKey: HUDSALIGOGZHLH-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide?

The IUPAC name of 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide (CID 158588668) is 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide.

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

The canonical SMILES for 5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide is CCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4F)c3s2)c1.O=S=O.

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

The InChIKey is HUDSALIGOGZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O2S2.O2S/c1-2-14-36-22-25-9-6-10-26(16-25)33-21-30-34(41-33)32(13-15-37-30)39-31-12-11-24(19-29(31)35)18-28(40)20-27(38)17-23-7-4-3-5-8-23;1-3-2/h3-13,15-16,19,21,36H,2,14,17-18,20,22H2,1H3;.

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

5-[3-fluoro-4-[2-[3-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide has a molecular weight of 646.83 g/mol, XLogP of 7.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenyl-4-sulfanylidenepentan-2-one;sulfur dioxide is sourced from PubChem (CID 158588668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).