1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone

C28H31FN2O3S — CID 46027073

IUPAC1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H31FN2O3S/c1-2-13-30(18-23(32)16-21-7-4-3-5-8-21)19-28(33)31-14-11-27-25(12-15-35-27)26(31)20-34-24-10-6-9-22(29)17-24/h2-10,12,15,17,23,26,32H,1,11,13-14,16,18-20H2
InChIKeyLNDXQXRWBYEWDG-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.48
Rot. Bonds11

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

1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone (PubChem CID 46027073) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone
PubChem CID46027073
Molecular FormulaC28H31FN2O3S
Molecular Weight494.63 g/mol
Exact Mass494.20
IUPAC Name1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H31FN2O3S/c1-2-13-30(18-23(32)16-21-7-4-3-5-8-21)19-28(33)31-14-11-27-25(12-15-35-27)26(31)20-34-24-10-6-9-22(29)17-24/h2-10,12,15,17,23,26,32H,1,11,13-14,16,18-20H2
InChIKeyLNDXQXRWBYEWDG-UHFFFAOYSA-N
XLogP4.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone with MolForge

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Related Compounds

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CID 46006640
2-(2-fluorophenoxy)-N-(2-morpholino-2-(thiophen-3-yl)ethyl)acetamide
CID 16931756
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-2-(2-fluorophenoxy)acetamide
CID 16932027
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-2-(4-fluorophenoxy)acetamide
CID 16932028
1-[4-(1-Benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 42893975
RU-Ski-43
CID 93160320
4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167040
2-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167029
2-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167030
3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167031
3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167032
4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167039

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone?
The IUPAC name of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone (CID 46027073) is 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)CC(O)Cc1ccccc1.
What is the InChIKey of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone?
The InChIKey is LNDXQXRWBYEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-2-13-30(18-23(32)16-21-7-4-3-5-8-21)19-28(33)31-14-11-27-25(12-15-35-27)26(31)20-34-24-10-6-9-22(29)17-24/h2-10,12,15,17,23,26,32H,1,11,13-14,16,18-20H2.
What are the key properties of 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone?
1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone has a molecular weight of 494.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone is sourced from PubChem (CID 46027073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).