1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone

C25H33FN2O4S — CID 42843452

About 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone (PubChem CID 42843452) has the molecular formula C25H33FN2O4S and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone
• PubChem CID: 42843452
• Molecular Formula: C25H33FN2O4S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone
• SMILES: C=CC(C)(O)CN(CCCOC)CC(=O)N1CCc2sccc2C1COc1cccc(F)c1
• InChI: InChI=1S/C25H33FN2O4S/c1-4-25(2,30)18-27(11-6-13-31-3)16-24(29)28-12-9-23-21(10-14-33-23)22(28)17-32-20-8-5-7-19(26)15-20/h4-5,7-8,10,14-15,22,30H,1,6,9,11-13,16-18H2,2-3H3
• InChIKey: OIZKIOWVJWWQOV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone?

The IUPAC name of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone (CID 42843452) is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone.

What is the SMILES notation for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone?

The canonical SMILES for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone is C=CC(C)(O)CN(CCCOC)CC(=O)N1CCc2sccc2C1COc1cccc(F)c1.

What is the InChIKey of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone?

The InChIKey is OIZKIOWVJWWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4S/c1-4-25(2,30)18-27(11-6-13-31-3)16-24(29)28-12-9-23-21(10-14-33-23)22(28)17-32-20-8-5-7-19(26)15-20/h4-5,7-8,10,14-15,22,30H,1,6,9,11-13,16-18H2,2-3H3.

What are the key properties of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone?

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone has a molecular weight of 476.61 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-2-methylbut-3-enyl)-(3-methoxypropyl)amino]ethanone is sourced from PubChem (CID 42843452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).