2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C29H36N2O3S — CID 42843389

About 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843389) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843389
• Molecular Formula: C29H36N2O3S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1COc1cccc(C)c1)CC(O)Cc1ccccc1
• InChI: InChI=1S/C29H36N2O3S/c1-3-14-30(19-24(32)18-23-9-5-4-6-10-23)20-29(33)31-15-12-28-26(13-16-35-28)27(31)21-34-25-11-7-8-22(2)17-25/h4-11,13,16-17,24,27,32H,3,12,14-15,18-21H2,1-2H3
• InChIKey: SJUFIVPYDCIOCS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843389) is 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2C1COc1cccc(C)c1)CC(O)Cc1ccccc1.

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

The InChIKey is SJUFIVPYDCIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-3-14-30(19-24(32)18-23-9-5-4-6-10-23)20-29(33)31-15-12-28-26(13-16-35-28)27(31)21-34-25-11-7-8-22(2)17-25/h4-11,13,16-17,24,27,32H,3,12,14-15,18-21H2,1-2H3.

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

2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 492.69 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).