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

C26H38N2O3S — CID 129422608

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

1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone (PubChem CID 129422608) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone
• PubChem CID: 129422608
• Molecular Formula: C26H38N2O3S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.26
• IUPAC Name: 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](C)O
• InChI: InChI=1S/C26H38N2O3S/c1-6-18(2)14-27(15-21(5)29)16-26(30)28-11-9-25-22(10-12-32-25)23(28)17-31-24-8-7-19(3)13-20(24)4/h7-8,10,12-13,18,21,23,29H,6,9,11,14-17H2,1-5H3/t18-,21+,23+/m0/s1
• InChIKey: CUNNTYHKLGTTOF-QTGUNEKASA-N
• XLogP: 4.60
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone (CID 129422608) is 1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](C)O.

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

The InChIKey is CUNNTYHKLGTTOF-QTGUNEKASA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-6-18(2)14-27(15-21(5)29)16-26(30)28-11-9-25-22(10-12-32-25)23(28)17-31-24-8-7-19(3)13-20(24)4/h7-8,10,12-13,18,21,23,29H,6,9,11,14-17H2,1-5H3/t18-,21+,23+/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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone?

1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone has a molecular weight of 458.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone is sourced from PubChem (CID 129422608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).