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

C26H37FN2O3S — CID 129422855

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

1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone (PubChem CID 129422855) has the molecular formula C26H37FN2O3S and a molecular weight of 476.66 g/mol. Its IUPAC name is 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone
• PubChem CID: 129422855
• Molecular Formula: C26H37FN2O3S
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.25
• IUPAC Name: 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone
• SMILES: CCC[C@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1
• InChI: InChI=1S/C26H37FN2O3S/c1-4-6-21(30)16-28(12-9-19(2)3)17-26(31)29-13-10-25-23(11-14-33-25)24(29)18-32-22-8-5-7-20(27)15-22/h5,7-8,11,14-15,19,21,24,30H,4,6,9-10,12-13,16-18H2,1-3H3/t21-,24+/m0/s1
• InChIKey: JQUYVJWCCSVASF-XUZZJYLKSA-N
• XLogP: 4.90
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone (CID 129422855) is 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone.

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

The canonical SMILES for 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone is CCC[C@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1.

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

The InChIKey is JQUYVJWCCSVASF-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H37FN2O3S/c1-4-6-21(30)16-28(12-9-19(2)3)17-26(31)29-13-10-25-23(11-14-33-25)24(29)18-32-22-8-5-7-20(27)15-22/h5,7-8,11,14-15,19,21,24,30H,4,6,9-10,12-13,16-18H2,1-3H3/t21-,24+/m0/s1.

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

1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone has a molecular weight of 476.66 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone is sourced from PubChem (CID 129422855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).