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

C27H40N2O4S — CID 93220595

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

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone (PubChem CID 93220595) has the molecular formula C27H40N2O4S and a molecular weight of 488.69 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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone
• PubChem CID: 93220595
• Molecular Formula: C27H40N2O4S
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.27
• IUPAC Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C
• InChI: InChI=1S/C27H40N2O4S/c1-6-11-28(15-22(30)17-32-19(2)3)16-27(31)29-12-9-26-23(10-13-34-26)24(29)18-33-25-8-7-20(4)14-21(25)5/h7-8,10,13-14,19,22,24,30H,6,9,11-12,15-18H2,1-5H3/t22-,24-/m0/s1
• InChIKey: GEKJOAXKPIGCTB-UPVQGACJSA-N
• XLogP: 4.37
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	4.37
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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone?

The IUPAC name of 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone (CID 93220595) is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone?

The canonical SMILES for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone is CCCN(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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone?

The InChIKey is GEKJOAXKPIGCTB-UPVQGACJSA-N. The full InChI is InChI=1S/C27H40N2O4S/c1-6-11-28(15-22(30)17-32-19(2)3)16-27(31)29-12-9-26-23(10-13-34-26)24(29)18-33-25-8-7-20(4)14-21(25)5/h7-8,10,13-14,19,22,24,30H,6,9,11-12,15-18H2,1-5H3/t22-,24-/m0/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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone?

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone has a molecular weight of 488.69 g/mol, XLogP of 4.37, 12 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-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone is sourced from PubChem (CID 93220595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).