1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone

About 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone (PubChem CID 93220763) has the molecular formula C24H33FN2O4S and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone.

Molecular Properties

Compound Name	1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone
PubChem CID	93220763
Molecular Formula	C24H33FN2O4S
Molecular Weight	464.60 g/mol
Exact Mass	464.21
IUPAC Name	1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone
SMILES	CC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1
InChI	InChI=1S/C24H33FN2O4S/c1-3-19(28)15-26(10-5-12-30-2)16-24(29)27-11-8-23-21(9-13-32-23)22(27)17-31-20-7-4-6-18(25)14-20/h4,6-7,9,13-14,19,22,28H,3,5,8,10-12,15-17H2,1-2H3/t19-,22-/m0/s1
InChIKey	UXEFLGCRXMHKNJ-UGKGYDQZSA-N
XLogP	3.50
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone (CID 93220763) is 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone.

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

The canonical SMILES for 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone is CC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1.

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

The InChIKey is UXEFLGCRXMHKNJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H33FN2O4S/c1-3-19(28)15-26(10-5-12-30-2)16-24(29)27-11-8-23-21(9-13-32-23)22(27)17-31-20-7-4-6-18(25)14-20/h4,6-7,9,13-14,19,22,28H,3,5,8,10-12,15-17H2,1-2H3/t19-,22-/m0/s1.

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

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone has a molecular weight of 464.60 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone is sourced from PubChem (CID 93220763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).