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

C28H42N2O4S — CID 93220445

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

2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220445) has the molecular formula C28H42N2O4S and a molecular weight of 502.72 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220445
• Molecular Formula: C28H42N2O4S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.29
• IUPAC Name: 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C
• InChI: InChI=1S/C28H42N2O4S/c1-6-13-29(16-23(31)18-33-21(4)5)17-28(32)30-14-11-27-25(12-15-35-27)26(30)19-34-24-9-7-22(8-10-24)20(2)3/h7-10,12,15,20-21,23,26,31H,6,11,13-14,16-19H2,1-5H3/t23-,26-/m0/s1
• InChIKey: MOFXYLZZMFVIBA-OZXSUGGESA-N
• XLogP: 4.87
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220445) is 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C.

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

The InChIKey is MOFXYLZZMFVIBA-OZXSUGGESA-N. The full InChI is InChI=1S/C28H42N2O4S/c1-6-13-29(16-23(31)18-33-21(4)5)17-28(32)30-14-11-27-25(12-15-35-27)26(30)19-34-24-9-7-22(8-10-24)20(2)3/h7-10,12,15,20-21,23,26,31H,6,11,13-14,16-19H2,1-5H3/t23-,26-/m0/s1.

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

2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 502.72 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).