2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H38N2O5S — CID 42843398

About 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843398) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843398
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CC(C)OCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C27H38N2O5S/c1-20(2)33-18-21(30)15-28(16-23-9-6-13-32-23)17-27(31)29-12-10-26-24(11-14-35-26)25(29)19-34-22-7-4-3-5-8-22/h3-5,7-8,11,14,20-21,23,25,30H,6,9-10,12-13,15-19H2,1-2H3
• InChIKey: ROAWBRBDOYQTEH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843398) is 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(C)OCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccccc1)CC1CCCO1.

What is the InChIKey of 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is ROAWBRBDOYQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-20(2)33-18-21(30)15-28(16-23-9-6-13-32-23)17-27(31)29-12-10-26-24(11-14-35-26)25(29)19-34-22-7-4-3-5-8-22/h3-5,7-8,11,14,20-21,23,25,30H,6,9-10,12-13,15-19H2,1-2H3.

What are the key properties of 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 502.68 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-3-propan-2-yloxypropyl)-(oxolan-2-ylmethyl)amino]-1-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).