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

C23H32N2O4S — CID 99731477

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

2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99731477) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 99731477
• Molecular Formula: C23H32N2O4S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.21
• IUPAC Name: 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC
• InChI: InChI=1S/C23H32N2O4S/c1-4-24(13-18(26)15-28-3)14-23(27)25-11-9-22-19(10-12-30-22)20(25)16-29-21-8-6-5-7-17(21)2/h5-8,10,12,18,20,26H,4,9,11,13-16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: JQDYTOHLOJDEGP-UYAOXDASSA-N
• XLogP: 2.89
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99731477) is 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC.

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

The InChIKey is JQDYTOHLOJDEGP-UYAOXDASSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-4-24(13-18(26)15-28-3)14-23(27)25-11-9-22-19(10-12-30-22)20(25)16-29-21-8-6-5-7-17(21)2/h5-8,10,12,18,20,26H,4,9,11,13-16H2,1-3H3/t18-,20-/m1/s1.

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

2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 432.59 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99731477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).