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

C34H32FN3O4S2 — CID 148950690

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

5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one (PubChem CID 148950690) has the molecular formula C34H32FN3O4S2 and a molecular weight of 629.78 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one
• PubChem CID: 148950690
• Molecular Formula: C34H32FN3O4S2
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.18
• IUPAC Name: 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1
• InChI: InChI=1S/C34H32FN3O4S2/c1-40-14-13-36-20-23-7-9-28(38-21-23)33-19-29-34(44-33)32(11-12-37-29)42-31-10-8-22(16-27(31)35)15-26(43)18-25(39)17-24-5-3-4-6-30(24)41-2/h3-12,16,19,21,36H,13-15,17-18,20H2,1-2H3
• InChIKey: PPWRJAZONPPTLD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one (CID 148950690) is 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]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-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1.

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

The InChIKey is PPWRJAZONPPTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O4S2/c1-40-14-13-36-20-23-7-9-28(38-21-23)33-19-29-34(44-33)32(11-12-37-29)42-31-10-8-22(16-27(31)35)15-26(43)18-25(39)17-24-5-3-4-6-30(24)41-2/h3-12,16,19,21,36H,13-15,17-18,20H2,1-2H3.

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

5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 629.78 g/mol, XLogP of 7.15, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-methoxyphenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 148950690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).