3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C19H22BrFN2O2S — CID 56520789

About 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 56520789) has the molecular formula C19H22BrFN2O2S and a molecular weight of 441.37 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• PubChem CID: 56520789
• Molecular Formula: C19H22BrFN2O2S
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.06
• IUPAC Name: 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• SMILES: O=C(CCN(CCO)Cc1cc(Br)ccc1F)N1CCc2sccc2C1
• InChI: InChI=1S/C19H22BrFN2O2S/c20-16-1-2-17(21)15(11-16)12-22(8-9-24)6-4-19(25)23-7-3-18-14(13-23)5-10-26-18/h1-2,5,10-11,24H,3-4,6-9,12-13H2
• InChIKey: BSXSOSGJBKOMTN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 56520789) is 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is O=C(CCN(CCO)Cc1cc(Br)ccc1F)N1CCc2sccc2C1.

What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The InChIKey is BSXSOSGJBKOMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O2S/c20-16-1-2-17(21)15(11-16)12-22(8-9-24)6-4-19(25)23-7-3-18-14(13-23)5-10-26-18/h1-2,5,10-11,24H,3-4,6-9,12-13H2.

What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 441.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 56520789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).