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

C28H34N2O3S — CID 93220567

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

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone (PubChem CID 93220567) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone
• PubChem CID: 93220567
• Molecular Formula: C28H34N2O3S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone
• SMILES: CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)c1ccccc1
• InChI: InChI=1S/C28H34N2O3S/c1-4-29(17-25(31)22-8-6-5-7-9-22)18-28(32)30-14-12-27-23(13-15-34-27)24(30)19-33-26-11-10-20(2)16-21(26)3/h5-11,13,15-16,24-25,31H,4,12,14,17-19H2,1-3H3/t24-,25-/m0/s1
• InChIKey: GMFOZEQPUZPABD-DQEYMECFSA-N
• XLogP: 4.93
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone (CID 93220567) is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone.

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

The canonical SMILES for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone is CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)c1ccccc1.

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

The InChIKey is GMFOZEQPUZPABD-DQEYMECFSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-4-29(17-25(31)22-8-6-5-7-9-22)18-28(32)30-14-12-27-23(13-15-34-27)24(30)19-33-26-11-10-20(2)16-21(26)3/h5-11,13,15-16,24-25,31H,4,12,14,17-19H2,1-3H3/t24-,25-/m0/s1.

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

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone has a molecular weight of 478.66 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone is sourced from PubChem (CID 93220567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).