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

C25H36N2O6S — CID 93220256

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

2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220256) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220256
• Molecular Formula: C25H36N2O6S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCOC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC
• InChI: InChI=1S/C25H36N2O6S/c1-4-32-17-19(28)15-26(12-13-30-2)16-25(29)27-11-9-24-20(10-14-34-24)21(27)18-33-23-8-6-5-7-22(23)31-3/h5-8,10,14,19,21,28H,4,9,11-13,15-18H2,1-3H3/t19-,21-/m0/s1
• InChIKey: NDUTVZNDSPBAMD-FPOVZHCZSA-N
• XLogP: 2.61
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220256) is 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCOC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC.

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

The InChIKey is NDUTVZNDSPBAMD-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-4-32-17-19(28)15-26(12-13-30-2)16-25(29)27-11-9-24-20(10-14-34-24)21(27)18-33-23-8-6-5-7-22(23)31-3/h5-8,10,14,19,21,28H,4,9,11-13,15-18H2,1-3H3/t19-,21-/m0/s1.

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

2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 492.64 g/mol, XLogP of 2.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]-1-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).