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

C27H38N2O4S — CID 46026732

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

2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026732) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46026732
• Molecular Formula: C27H38N2O4S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCOCC(O)CN(CC)CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H38N2O4S/c1-5-14-32-18-22(30)16-28(6-2)17-27(31)29-13-11-26-24(12-15-34-26)25(29)19-33-23-9-7-21(8-10-23)20(3)4/h5,7-10,12,15,20,22,25,30H,1,6,11,13-14,16-19H2,2-4H3
• InChIKey: ZWZBTBGRLWSRPY-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46026732) is 2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCOCC(O)CN(CC)CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1.

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

The InChIKey is ZWZBTBGRLWSRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-5-14-32-18-22(30)16-28(6-2)17-27(31)29-13-11-26-24(12-15-34-26)25(29)19-33-23-9-7-21(8-10-23)20(3)4/h5,7-10,12,15,20,22,25,30H,1,6,11,13-14,16-19H2,2-4H3.

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

2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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 486.68 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)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 46026732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).