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

C25H34N2O3S — CID 93220269

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

2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220269) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220269
• Molecular Formula: C25H34N2O3S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)CCC
• InChI: InChI=1S/C25H34N2O3S/c1-4-7-20(28)16-26(12-5-2)17-25(29)27-13-10-24-22(11-14-31-24)23(27)18-30-21-9-6-8-19(3)15-21/h5-6,8-9,11,14-15,20,23,28H,2,4,7,10,12-13,16-18H2,1,3H3/t20-,23+/m1/s1
• InChIKey: AXEUTXHNOISXEP-OFNKIYASSA-N
• XLogP: 4.21
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	4.21
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-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220269) is 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)CCC.

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

The InChIKey is AXEUTXHNOISXEP-OFNKIYASSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-7-20(28)16-26(12-5-2)17-25(29)27-13-10-24-22(11-14-31-24)23(27)18-30-21-9-6-8-19(3)15-21/h5-6,8-9,11,14-15,20,23,28H,2,4,7,10,12-13,16-18H2,1,3H3/t20-,23+/m1/s1.

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

2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 442.63 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).