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

C29H35FN2O4S — CID 93220771

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

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone (PubChem CID 93220771) has the molecular formula C29H35FN2O4S and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
• PubChem CID: 93220771
• Molecular Formula: C29H35FN2O4S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COCc1ccccc1
• InChI: InChI=1S/C29H35FN2O4S/c1-2-13-31(17-24(33)20-35-19-22-7-4-3-5-8-22)18-29(34)32-14-11-28-26(12-15-37-28)27(32)21-36-25-10-6-9-23(30)16-25/h3-10,12,15-16,24,27,33H,2,11,13-14,17-21H2,1H3/t24-,27-/m0/s1
• InChIKey: QLMXWEYFOCIHQR-IGKIAQTJSA-N
• XLogP: 4.68
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone (CID 93220771) is 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone.

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

The canonical SMILES for 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COCc1ccccc1.

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

The InChIKey is QLMXWEYFOCIHQR-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H35FN2O4S/c1-2-13-31(17-24(33)20-35-19-22-7-4-3-5-8-22)18-29(34)32-14-11-28-26(12-15-37-28)27(32)21-36-25-10-6-9-23(30)16-25/h3-10,12,15-16,24,27,33H,2,11,13-14,17-21H2,1H3/t24-,27-/m0/s1.

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

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone has a molecular weight of 526.67 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone is sourced from PubChem (CID 93220771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).