1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone

C26H35FN2O4S — CID 46027120

About 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone

1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone (PubChem CID 46027120) has the molecular formula C26H35FN2O4S and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone
• PubChem CID: 46027120
• Molecular Formula: C26H35FN2O4S
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.23
• IUPAC Name: 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)COC(C)(C)C
• InChI: InChI=1S/C26H35FN2O4S/c1-5-12-28(15-20(30)17-33-26(2,3)4)16-25(31)29-13-10-24-22(11-14-34-24)23(29)18-32-21-8-6-19(27)7-9-21/h5-9,11,14,20,23,30H,1,10,12-13,15-18H2,2-4H3
• InChIKey: IRRVRSZUPDNADZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone?

The IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone (CID 46027120) is 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone.

What is the SMILES notation for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone?

The canonical SMILES for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)COC(C)(C)C.

What is the InChIKey of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone?

The InChIKey is IRRVRSZUPDNADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4S/c1-5-12-28(15-20(30)17-33-26(2,3)4)16-25(31)29-13-10-24-22(11-14-34-24)23(29)18-32-21-8-6-19(27)7-9-21/h5-9,11,14,20,23,30H,1,10,12-13,15-18H2,2-4H3.

What are the key properties of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone?

1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone has a molecular weight of 490.64 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone is sourced from PubChem (CID 46027120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).