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

C25H35FN2O4S — CID 129423075

About 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone (PubChem CID 129423075) has the molecular formula C25H35FN2O4S and a molecular weight of 478.63 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-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone
• PubChem CID: 129423075
• Molecular Formula: C25H35FN2O4S
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propan-2-ylamino]ethanone
• SMILES: CC(C)OC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C25H35FN2O4S/c1-17(2)27(13-20(29)15-31-18(3)4)14-25(30)28-11-9-24-22(10-12-33-24)23(28)16-32-21-7-5-19(26)6-8-21/h5-8,10,12,17-18,20,23,29H,9,11,13-16H2,1-4H3/t20-,23-/m1/s1
• InChIKey: OTQOSJTWWMLCFU-NFBKMPQASA-N
• XLogP: 3.89
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	3.89
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-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone (CID 129423075) is 1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone is CC(C)OC[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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone?

The InChIKey is OTQOSJTWWMLCFU-NFBKMPQASA-N. The full InChI is InChI=1S/C25H35FN2O4S/c1-17(2)27(13-20(29)15-31-18(3)4)14-25(30)28-11-9-24-22(10-12-33-24)23(28)16-32-21-7-5-19(26)6-8-21/h5-8,10,12,17-18,20,23,29H,9,11,13-16H2,1-4H3/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-propan-2-yloxypropyl]-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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone has a molecular weight of 478.63 g/mol, XLogP of 3.89, 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-propan-2-yloxypropyl]-propan-2-ylamino]ethanone is sourced from PubChem (CID 129423075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).