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

C25H34N2O3S — CID 46026883

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

2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026883) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46026883
• Molecular Formula: C25H34N2O3S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)CC(C)O
• InChI: InChI=1S/C25H34N2O3S/c1-5-12-26(15-19(4)28)16-25(29)27-13-10-24-22(11-14-31-24)23(27)17-30-21-8-6-20(7-9-21)18(2)3/h5-9,11,14,18-19,23,28H,1,10,12-13,15-17H2,2-4H3
• InChIKey: BDNQFDQXUBYBQW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	4.25
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 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46026883) is 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)CC(C)O.

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

The InChIKey is BDNQFDQXUBYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-12-26(15-19(4)28)16-25(29)27-13-10-24-22(11-14-31-24)23(27)17-30-21-8-6-20(7-9-21)18(2)3/h5-9,11,14,18-19,23,28H,1,10,12-13,15-17H2,2-4H3.

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

2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 442.63 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46026883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).