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

C26H35FN2O3S — CID 42843409

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

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone (PubChem CID 42843409) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone
• PubChem CID: 42843409
• Molecular Formula: C26H35FN2O3S
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.24
• IUPAC Name: 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone
• SMILES: C=CCCC(O)CN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(C)C
• InChI: InChI=1S/C26H35FN2O3S/c1-4-5-8-21(30)16-28(15-19(2)3)17-26(31)29-12-10-25-23(11-13-33-25)24(29)18-32-22-9-6-7-20(27)14-22/h4,6-7,9,11,13-14,19,21,24,30H,1,5,8,10,12,15-18H2,2-3H3
• InChIKey: RPSOVWZTLNZQKN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone?

The IUPAC name of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone (CID 42843409) is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)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-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone?

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

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

The InChIKey is RPSOVWZTLNZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-4-5-8-21(30)16-28(15-19(2)3)17-26(31)29-12-10-25-23(11-13-33-25)24(29)18-32-22-9-6-7-20(27)14-22/h4,6-7,9,11,13-14,19,21,24,30H,1,5,8,10,12,15-18H2,2-3H3.

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

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone has a molecular weight of 474.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone is sourced from PubChem (CID 42843409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).