1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

C35H33FN2O5S — CID 158930925

About 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (PubChem CID 158930925) has the molecular formula C35H33FN2O5S and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• PubChem CID: 158930925
• Molecular Formula: C35H33FN2O5S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.21
• IUPAC Name: 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)cc1
• InChI: InChI=1S/C35H33FN2O5S/c1-41-16-15-37-22-23-7-10-25(11-8-23)34-21-30-35(44-34)33(13-14-38-30)43-32-12-9-24(18-29(32)36)17-27(39)20-28(40)19-26-5-3-4-6-31(26)42-2/h3-14,18,21,37H,15-17,19-20,22H2,1-2H3
• InChIKey: JJASFCRXYFIUJB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The IUPAC name of 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (CID 158930925) is 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

What is the SMILES notation for 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The canonical SMILES for 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)cc1.

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

The InChIKey is JJASFCRXYFIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O5S/c1-41-16-15-37-22-23-7-10-25(11-8-23)34-21-30-35(44-34)33(13-14-38-30)43-32-12-9-24(18-29(32)36)17-27(39)20-28(40)19-26-5-3-4-6-31(26)42-2/h3-14,18,21,37H,15-17,19-20,22H2,1-2H3.

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

1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione has a molecular weight of 612.72 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 158930925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).