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

C26H38N2O5S — CID 99731430

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

2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99731430) has the molecular formula C26H38N2O5S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 99731430
• Molecular Formula: C26H38N2O5S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C
• InChI: InChI=1S/C26H38N2O5S/c1-5-12-27(15-20(29)17-32-19(2)3)16-26(30)28-13-10-25-21(11-14-34-25)22(28)18-33-24-9-7-6-8-23(24)31-4/h6-9,11,14,19-20,22,29H,5,10,12-13,15-18H2,1-4H3/t20-,22-/m1/s1
• InChIKey: QLUWLHXIEHHEKB-IFMALSPDSA-N
• XLogP: 3.76
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99731430) is 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C.

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

The InChIKey is QLUWLHXIEHHEKB-IFMALSPDSA-N. The full InChI is InChI=1S/C26H38N2O5S/c1-5-12-27(15-20(29)17-32-19(2)3)16-26(30)28-13-10-25-21(11-14-34-25)22(28)18-33-24-9-7-6-8-23(24)31-4/h6-9,11,14,19-20,22,29H,5,10,12-13,15-18H2,1-4H3/t20-,22-/m1/s1.

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

2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 490.67 g/mol, XLogP of 3.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99731430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).