2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H38N2O3S — CID 93220329

About 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220329) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220329
• Molecular Formula: C27H38N2O3S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.26
• IUPAC Name: 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C
• InChI: InChI=1S/C27H38N2O3S/c1-5-6-7-22(30)17-28(16-20(2)3)18-27(31)29-14-12-26-24(13-15-33-26)25(29)19-32-23-10-8-21(4)9-11-23/h5,8-11,13,15,20,22,25,30H,1,6-7,12,14,16-19H2,2-4H3/t22-,25-/m1/s1
• InChIKey: ZEQJYFRUYXYQIP-RCZVLFRGSA-N
• XLogP: 4.85
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	4.85
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-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220329) is 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C.

What is the InChIKey of 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is ZEQJYFRUYXYQIP-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-5-6-7-22(30)17-28(16-20(2)3)18-27(31)29-14-12-26-24(13-15-33-26)25(29)19-32-23-10-8-21(4)9-11-23/h5,8-11,13,15,20,22,25,30H,1,6-7,12,14,16-19H2,2-4H3/t22-,25-/m1/s1.

What are the key properties of 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 470.68 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).