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

C26H34N2O5S — CID 46027153

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

2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46027153) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46027153
• Molecular Formula: C26H34N2O5S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C#CCOCC(O)CN(CCC)CC(=O)N1CCc2sccc2C1COc1ccc(OC)cc1
• InChI: InChI=1S/C26H34N2O5S/c1-4-12-27(16-20(29)18-32-14-5-2)17-26(30)28-13-10-25-23(11-15-34-25)24(28)19-33-22-8-6-21(31-3)7-9-22/h2,6-9,11,15,20,24,29H,4,10,12-14,16-19H2,1,3H3
• InChIKey: XYGBKVKSCASETJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46027153) is 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C#CCOCC(O)CN(CCC)CC(=O)N1CCc2sccc2C1COc1ccc(OC)cc1.

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

The InChIKey is XYGBKVKSCASETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-4-12-27(16-20(29)18-32-14-5-2)17-26(30)28-13-10-25-23(11-15-34-25)24(28)19-33-22-8-6-21(31-3)7-9-22/h2,6-9,11,15,20,24,29H,4,10,12-14,16-19H2,1,3H3.

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

2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 486.63 g/mol, XLogP of 2.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46027153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).