2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H38N2O4S — CID 93220404

About 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220404) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220404
• Molecular Formula: C27H38N2O4S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C
• InChI: InChI=1S/C27H38N2O4S/c1-6-13-28(16-21(30)18-33-27(3,4)5)17-26(31)29-14-11-25-23(12-15-34-25)24(29)19-32-22-9-7-20(2)8-10-22/h6-10,12,15,21,24,30H,1,11,13-14,16-19H2,2-5H3/t21-,24-/m0/s1
• InChIKey: HHYQORVNNRGUNF-URXFXBBRSA-N
• XLogP: 4.23
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220404) is 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C.

What is the InChIKey of 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is HHYQORVNNRGUNF-URXFXBBRSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-6-13-28(16-21(30)18-33-27(3,4)5)17-26(31)29-14-11-25-23(12-15-34-25)24(29)19-32-22-9-7-20(2)8-10-22/h6-10,12,15,21,24,30H,1,11,13-14,16-19H2,2-5H3/t21-,24-/m0/s1.

What are the key properties of 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 486.68 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).