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

C26H37FN2O4S — CID 129423415

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

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]ethanone (PubChem CID 129423415) 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-methylpropoxy)propyl]-propan-2-ylamino]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-methylpropoxy)propyl]-propan-2-ylamino]ethanone
• PubChem CID: 129423415
• 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-methylpropoxy)propyl]-propan-2-ylamino]ethanone
• SMILES: CC(C)COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C26H37FN2O4S/c1-18(2)15-32-16-21(30)13-28(19(3)4)14-26(31)29-11-9-25-23(10-12-34-25)24(29)17-33-22-7-5-20(27)6-8-22/h5-8,10,12,18-19,21,24,30H,9,11,13-17H2,1-4H3/t21-,24-/m1/s1
• InChIKey: YBYSYROXAQYCEK-ZJSXRUAMSA-N
• XLogP: 4.14
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	4.14
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-methylpropoxy)propyl]-propan-2-ylamino]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-methylpropoxy)propyl]-propan-2-ylamino]ethanone (CID 129423415) is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]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-methylpropoxy)propyl]-propan-2-ylamino]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-methylpropoxy)propyl]-propan-2-ylamino]ethanone is CC(C)COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)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-methylpropoxy)propyl]-propan-2-ylamino]ethanone?

The InChIKey is YBYSYROXAQYCEK-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H37FN2O4S/c1-18(2)15-32-16-21(30)13-28(19(3)4)14-26(31)29-11-9-25-23(10-12-34-25)24(29)17-33-22-7-5-20(27)6-8-22/h5-8,10,12,18-19,21,24,30H,9,11,13-17H2,1-4H3/t21-,24-/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-methylpropoxy)propyl]-propan-2-ylamino]ethanone?

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]ethanone has a molecular weight of 492.66 g/mol, XLogP of 4.14, 12 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-methylpropoxy)propyl]-propan-2-ylamino]ethanone is sourced from PubChem (CID 129423415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).