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

C29H33FN2O4S — CID 98631429

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

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone (PubChem CID 98631429) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone
• PubChem CID: 98631429
• Molecular Formula: C29H33FN2O4S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccccc1
• InChI: InChI=1S/C29H33FN2O4S/c1-2-14-31(17-24(33)20-35-19-22-6-4-3-5-7-22)18-29(34)32-15-12-28-26(13-16-37-28)27(32)21-36-25-10-8-23(30)9-11-25/h2-11,13,16,24,27,33H,1,12,14-15,17-21H2/t24-,27+/m0/s1
• InChIKey: VOFBSGYJJWIXEN-RPLLCQBOSA-N
• XLogP: 4.46
• 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	524.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone?

The IUPAC name of 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone (CID 98631429) is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]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-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone?

The canonical SMILES for 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccccc1.

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

The InChIKey is VOFBSGYJJWIXEN-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-2-14-31(17-24(33)20-35-19-22-6-4-3-5-7-22)18-29(34)32-15-12-28-26(13-16-37-28)27(32)21-36-25-10-8-23(30)9-11-25/h2-11,13,16,24,27,33H,1,12,14-15,17-21H2/t24-,27+/m0/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-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone?

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone has a molecular weight of 524.66 g/mol, XLogP of 4.46, 13 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-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone is sourced from PubChem (CID 98631429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).