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

C25H31FN2O5S — CID 46027035

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

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone (PubChem CID 46027035) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone
• PubChem CID: 46027035
• Molecular Formula: C25H31FN2O5S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.19
• IUPAC Name: 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone
• SMILES: C#CCOCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1cccc(F)c1
• InChI: InChI=1S/C25H31FN2O5S/c1-3-11-32-17-20(29)15-27(10-12-31-2)16-25(30)28-9-7-24-22(8-13-34-24)23(28)18-33-21-6-4-5-19(26)14-21/h1,4-6,8,13-14,20,23,29H,7,9-12,15-18H2,2H3
• InChIKey: XSAWIFCLLBFUCS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone (CID 46027035) is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone is C#CCOCC(O)CN(CCOC)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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone?

The InChIKey is XSAWIFCLLBFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-3-11-32-17-20(29)15-27(10-12-31-2)16-25(30)28-9-7-24-22(8-13-34-24)23(28)18-33-21-6-4-5-19(26)14-21/h1,4-6,8,13-14,20,23,29H,7,9-12,15-18H2,2H3.

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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone?

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone has a molecular weight of 490.60 g/mol, XLogP of 2.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone is sourced from PubChem (CID 46027035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).