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

C29H33FN2O4S — CID 46027119

About 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-(2-methylphenoxy)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-methylphenoxy)propyl]-prop-2-enylamino]ethanone (PubChem CID 46027119) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 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-methylphenoxy)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-methylphenoxy)propyl]-prop-2-enylamino]ethanone
• PubChem CID: 46027119
• Molecular Formula: C29H33FN2O4S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-(2-methylphenoxy)propyl]-prop-2-enylamino]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)COc1ccccc1C
• InChI: InChI=1S/C29H33FN2O4S/c1-3-14-31(17-23(33)19-36-27-7-5-4-6-21(27)2)18-29(34)32-15-12-28-25(13-16-37-28)26(32)20-35-24-10-8-22(30)9-11-24/h3-11,13,16,23,26,33H,1,12,14-15,17-20H2,2H3
• InChIKey: MKLLSPLMNRAOQP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.63
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-methylphenoxy)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-methylphenoxy)propyl]-prop-2-enylamino]ethanone (CID 46027119) is 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-(2-methylphenoxy)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-methylphenoxy)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-methylphenoxy)propyl]-prop-2-enylamino]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)COc1ccccc1C.

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-methylphenoxy)propyl]-prop-2-enylamino]ethanone?

The InChIKey is MKLLSPLMNRAOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-3-14-31(17-23(33)19-36-27-7-5-4-6-21(27)2)18-29(34)32-15-12-28-25(13-16-37-28)26(32)20-35-24-10-8-22(30)9-11-24/h3-11,13,16,23,26,33H,1,12,14-15,17-20H2,2H3.

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-methylphenoxy)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-methylphenoxy)propyl]-prop-2-enylamino]ethanone has a molecular weight of 524.66 g/mol, XLogP of 4.63, 12 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-methylphenoxy)propyl]-prop-2-enylamino]ethanone is sourced from PubChem (CID 46027119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).