2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C25H36N2O5S — CID 98631397

About 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98631397) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98631397
• Molecular Formula: C25H36N2O5S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.23
• IUPAC Name: 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCOC[C@@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1
• InChI: InChI=1S/C25H36N2O5S/c1-3-31-18-20(28)16-26(12-7-14-30-2)17-25(29)27-13-10-24-22(11-15-33-24)23(27)19-32-21-8-5-4-6-9-21/h4-6,8-9,11,15,20,23,28H,3,7,10,12-14,16-19H2,1-2H3/t20-,23+/m0/s1
• InChIKey: AWHYYLSIYFRKSG-NZQKXSOJSA-N
• XLogP: 2.99
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98631397) is 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCOC[C@@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1.

What is the InChIKey of 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is AWHYYLSIYFRKSG-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-3-31-18-20(28)16-26(12-7-14-30-2)17-25(29)27-13-10-24-22(11-15-33-24)23(27)19-32-21-8-5-4-6-9-21/h4-6,8-9,11,15,20,23,28H,3,7,10,12-14,16-19H2,1-2H3/t20-,23+/m0/s1.

What are the key properties of 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 476.64 g/mol, XLogP of 2.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98631397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).