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

C26H35FN2O4S — CID 93221041

IUPAC1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone
SMILESC=CCC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C26H35FN2O4S/c1-3-4-6-21(30)17-28(13-5-15-32-2)18-26(31)29-14-11-25-23(12-16-34-25)24(29)19-33-22-9-7-20(27)8-10-22/h3,7-10,12,16,21,24,30H,1,4-6,11,13-15,17-19H2,2H3/t21-,24-/m0/s1
InChIKeyYZQWEOZOANQMAQ-URXFXBBRSA-N
MW490.64 g/mol
LogP4.06
Rot. Bonds14

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

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone (PubChem CID 93221041) has the molecular formula C26H35FN2O4S and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone
PubChem CID93221041
Molecular FormulaC26H35FN2O4S
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone
SMILESC=CCC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C26H35FN2O4S/c1-3-4-6-21(30)17-28(13-5-15-32-2)18-26(31)29-14-11-25-23(12-16-34-25)24(29)19-33-22-9-7-20(27)8-10-22/h3,7-10,12,16,21,24,30H,1,4-6,11,13-15,17-19H2,2H3/t21-,24-/m0/s1
InChIKeyYZQWEOZOANQMAQ-URXFXBBRSA-N
XLogP4.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone
CID 99731288
2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027185
2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026820
2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93221005
1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone
CID 93220880
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
2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220329
2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027189
1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxyhex-5-enyl(2-methylpropyl)amino]ethanone
CID 42843409
2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026808
2-[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98631397
1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone
CID 46026885

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone?
The IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone (CID 93221041) is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone.
What is the SMILES notation for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone?
The canonical SMILES for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone is C=CCC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1.
What is the InChIKey of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone?
The InChIKey is YZQWEOZOANQMAQ-URXFXBBRSA-N. The full InChI is InChI=1S/C26H35FN2O4S/c1-3-4-6-21(30)17-28(13-5-15-32-2)18-26(31)29-14-11-25-23(12-16-34-25)24(29)19-33-22-9-7-20(27)8-10-22/h3,7-10,12,16,21,24,30H,1,4-6,11,13-15,17-19H2,2H3/t21-,24-/m0/s1.
What are the key properties of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone?
1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone has a molecular weight of 490.64 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)amino]ethanone is sourced from PubChem (CID 93221041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).