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

C26H38N2O4S — CID 93220572

About 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone (PubChem CID 93220572) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone
• PubChem CID: 93220572
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone
• SMILES: CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C
• InChI: InChI=1S/C26H38N2O4S/c1-6-27(14-21(29)16-31-18(2)3)15-26(30)28-11-9-25-22(10-12-33-25)23(28)17-32-24-8-7-19(4)13-20(24)5/h7-8,10,12-13,18,21,23,29H,6,9,11,14-17H2,1-5H3/t21-,23+/m1/s1
• InChIKey: SOIGPWWEAMUFPE-GGAORHGYSA-N
• XLogP: 3.98
• 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	474.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone (CID 93220572) is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone.

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

The canonical SMILES for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone is CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C.

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

The InChIKey is SOIGPWWEAMUFPE-GGAORHGYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-6-27(14-21(29)16-31-18(2)3)15-26(30)28-11-9-25-22(10-12-33-25)23(28)17-32-24-8-7-19(4)13-20(24)5/h7-8,10,12-13,18,21,23,29H,6,9,11,14-17H2,1-5H3/t21-,23+/m1/s1.

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

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone has a molecular weight of 474.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone is sourced from PubChem (CID 93220572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).