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

C24H33FN2O5S — CID 99731288

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

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone (PubChem CID 99731288) has the molecular formula C24H33FN2O5S and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone
• PubChem CID: 99731288
• Molecular Formula: C24H33FN2O5S
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.21
• IUPAC Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC
• InChI: InChI=1S/C24H33FN2O5S/c1-30-12-3-10-26(14-19(28)16-31-2)15-24(29)27-11-8-23-21(9-13-33-23)22(27)17-32-20-6-4-18(25)5-7-20/h4-7,9,13,19,22,28H,3,8,10-12,14-17H2,1-2H3/t19-,22-/m1/s1
• InChIKey: LGJTUMUMIQFOKK-DENIHFKCSA-N
• XLogP: 2.74
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone (CID 99731288) is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone.

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

The canonical SMILES for 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC.

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

The InChIKey is LGJTUMUMIQFOKK-DENIHFKCSA-N. The full InChI is InChI=1S/C24H33FN2O5S/c1-30-12-3-10-26(14-19(28)16-31-2)15-24(29)27-11-8-23-21(9-13-33-23)22(27)17-32-20-6-4-18(25)5-7-20/h4-7,9,13,19,22,28H,3,8,10-12,14-17H2,1-2H3/t19-,22-/m1/s1.

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

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone has a molecular weight of 480.60 g/mol, XLogP of 2.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone is sourced from PubChem (CID 99731288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).