1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone

C24H33ClN2O4S — CID 93220204

About 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone

1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone (PubChem CID 93220204) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone
• PubChem CID: 93220204
• Molecular Formula: C24H33ClN2O4S
• Molecular Weight: 481.06 g/mol
• Exact Mass: 480.18
• IUPAC Name: 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone
• SMILES: COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)CC(C)C
• InChI: InChI=1S/C24H33ClN2O4S/c1-17(2)12-26(13-19(28)15-30-3)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-6-4-18(25)5-7-20/h4-7,9,11,17,19,22,28H,8,10,12-16H2,1-3H3/t19-,22+/m1/s1
• InChIKey: JQXKBJAXEKUDGA-KNQAVFIVSA-N
• XLogP: 3.87
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone?

The IUPAC name of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone (CID 93220204) is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone.

What is the SMILES notation for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone?

The canonical SMILES for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone is COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)CC(C)C.

What is the InChIKey of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone?

The InChIKey is JQXKBJAXEKUDGA-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H33ClN2O4S/c1-17(2)12-26(13-19(28)15-30-3)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-6-4-18(25)5-7-20/h4-7,9,11,17,19,22,28H,8,10,12-16H2,1-3H3/t19-,22+/m1/s1.

What are the key properties of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone?

1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone has a molecular weight of 481.06 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone is sourced from PubChem (CID 93220204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).