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

C28H33FN2O4S — CID 42843338

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

2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843338) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843338
• Molecular Formula: C28H33FN2O4S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(O)COCc1ccccc1
• InChI: InChI=1S/C28H33FN2O4S/c1-2-30(16-23(32)19-34-18-21-7-4-3-5-8-21)17-28(33)31-13-11-27-25(12-14-36-27)26(31)20-35-24-10-6-9-22(29)15-24/h3-10,12,14-15,23,26,32H,2,11,13,16-20H2,1H3
• InChIKey: HQNPXFWQDDFGLB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843338) is 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(O)COCc1ccccc1.

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

The InChIKey is HQNPXFWQDDFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-2-30(16-23(32)19-34-18-21-7-4-3-5-8-21)17-28(33)31-13-11-27-25(12-14-36-27)26(31)20-35-24-10-6-9-22(29)15-24/h3-10,12,14-15,23,26,32H,2,11,13,16-20H2,1H3.

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

2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 512.65 g/mol, XLogP of 4.29, 12 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-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).