2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C25H34N2O4S — CID 93221098

About 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93221098) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93221098
• Molecular Formula: C25H34N2O4S
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.22
• IUPAC Name: 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=C[C@@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC
• InChI: InChI=1S/C25H34N2O4S/c1-5-13-26(18-25(3,29)6-2)16-24(28)27-14-11-23-19(12-15-32-23)20(27)17-31-22-10-8-7-9-21(22)30-4/h6-10,12,15,20,29H,2,5,11,13-14,16-18H2,1,3-4H3/t20-,25-/m1/s1
• InChIKey: IFIKAYDWOQVHMC-CJFMBICVSA-N
• XLogP: 3.91
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	3.91
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-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93221098) is 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=C[C@@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC.

What is the InChIKey of 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is IFIKAYDWOQVHMC-CJFMBICVSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-5-13-26(18-25(3,29)6-2)16-24(28)27-14-11-23-19(12-15-32-23)20(27)17-31-22-10-8-7-9-21(22)30-4/h6-10,12,15,20,29H,2,5,11,13-14,16-18H2,1,3-4H3/t20-,25-/m1/s1.

What are the key properties of 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 458.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-2-methylbut-3-enyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93221098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).