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

C25H36N2O5S — CID 93221022

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

1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone (PubChem CID 93221022) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone
• PubChem CID: 93221022
• Molecular Formula: C25H36N2O5S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.23
• IUPAC Name: 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC
• InChI: InChI=1S/C25H36N2O5S/c1-18-5-6-23(19(2)13-18)32-17-22-21-8-12-33-24(21)7-9-27(22)25(29)15-26(10-11-30-3)14-20(28)16-31-4/h5-6,8,12-13,20,22,28H,7,9-11,14-17H2,1-4H3/t20-,22+/m0/s1
• InChIKey: QUBOXEUWDFQLPE-RBBKRZOGSA-N
• XLogP: 2.83
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone (CID 93221022) is 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone.

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

The canonical SMILES for 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC.

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

The InChIKey is QUBOXEUWDFQLPE-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-18-5-6-23(19(2)13-18)32-17-22-21-8-12-33-24(21)7-9-27(22)25(29)15-26(10-11-30-3)14-20(28)16-31-4/h5-6,8,12-13,20,22,28H,7,9-11,14-17H2,1-4H3/t20-,22+/m0/s1.

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

1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone has a molecular weight of 476.64 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone is sourced from PubChem (CID 93221022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).