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

C24H32N2O3S — CID 46026965

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

1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone (PubChem CID 46026965) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone
• PubChem CID: 46026965
• Molecular Formula: C24H32N2O3S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.21
• IUPAC Name: 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)CC(C)O
• InChI: InChI=1S/C24H32N2O3S/c1-5-10-25(14-19(4)27)15-24(28)26-11-8-23-20(9-12-30-23)21(26)16-29-22-7-6-17(2)13-18(22)3/h5-7,9,12-13,19,21,27H,1,8,10-11,14-16H2,2-4H3
• InChIKey: IBEXSAVRGXENKK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone (CID 46026965) is 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone.

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

The canonical SMILES for 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)CC(C)O.

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

The InChIKey is IBEXSAVRGXENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-5-10-25(14-19(4)27)15-24(28)26-11-8-23-20(9-12-30-23)21(26)16-29-22-7-6-17(2)13-18(22)3/h5-7,9,12-13,19,21,27H,1,8,10-11,14-16H2,2-4H3.

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

1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone has a molecular weight of 428.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone is sourced from PubChem (CID 46026965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).