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

C26H37FN2O4S — CID 99731486

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

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone (PubChem CID 99731486) has the molecular formula C26H37FN2O4S and a molecular weight of 492.66 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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone
• PubChem CID: 99731486
• Molecular Formula: C26H37FN2O4S
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C
• InChI: InChI=1S/C26H37FN2O4S/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/h6-9,11,14,20,23,30H,5,10,12-13,15-18H2,1-4H3/t20-,23-/m1/s1
• InChIKey: YHWFKWAOHDMXND-NFBKMPQASA-N
• XLogP: 4.28
• 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	492.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone (CID 99731486) is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C.

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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone?

The InChIKey is YHWFKWAOHDMXND-NFBKMPQASA-N. The full InChI is InChI=1S/C26H37FN2O4S/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/h6-9,11,14,20,23,30H,5,10,12-13,15-18H2,1-4H3/t20-,23-/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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone?

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone has a molecular weight of 492.66 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone is sourced from PubChem (CID 99731486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).