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

C25H33FN2O4S — CID 93220880

IUPAC1-[(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
SMILESC=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C25H33FN2O4S/c1-3-11-27(15-20(29)17-31-13-4-2)16-25(30)28-12-9-24-22(10-14-33-24)23(28)18-32-21-7-5-19(26)6-8-21/h4-8,10,14,20,23,29H,2-3,9,11-13,15-18H2,1H3/t20-,23+/m1/s1
InChIKeyVMTBNURSOZLROA-OFNKIYASSA-N
MW476.61 g/mol
LogP3.67
Rot. Bonds13

About 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

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 (PubChem CID 93220880) has the molecular formula C25H33FN2O4S and a molecular weight of 476.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID93220880
Molecular FormulaC25H33FN2O4S
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name1-[(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
SMILESC=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C25H33FN2O4S/c1-3-11-27(15-20(29)17-31-13-4-2)16-25(30)28-12-9-24-22(10-14-33-24)23(28)18-32-21-7-5-19(26)6-8-21/h4-8,10,14,20,23,29H,2-3,9,11-13,15-18H2,1H3/t20-,23+/m1/s1
InChIKeyVMTBNURSOZLROA-OFNKIYASSA-N
XLogP3.67
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.67
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-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone with MolForge

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Related Compounds

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
CID 93220861
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone
CID 99731486
2-[ethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026732
2-[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026846
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone
CID 98631429
1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-prop-2-enylamino]ethanone
CID 46027120
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
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
2-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730356
2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027153
2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129421093
1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-(2-methylphenoxy)propyl]-prop-2-enylamino]ethanone
CID 46027119

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-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC[C@H](O)CN(CCC)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-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone?
The InChIKey is VMTBNURSOZLROA-OFNKIYASSA-N. The full InChI is InChI=1S/C25H33FN2O4S/c1-3-11-27(15-20(29)17-31-13-4-2)16-25(30)28-12-9-24-22(10-14-33-24)23(28)18-32-21-7-5-19(26)6-8-21/h4-8,10,14,20,23,29H,2-3,9,11-13,15-18H2,1H3/t20-,23+/m1/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-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone?
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 has a molecular weight of 476.61 g/mol, XLogP of 3.67, 13 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-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone is sourced from PubChem (CID 93220880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).