1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone

C28H34N2O3S — CID 46026937

IUPAC1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)CC(O)c1ccccc1
InChIInChI=1S/C28H34N2O3S/c1-4-29(17-25(31)22-8-6-5-7-9-22)18-28(32)30-14-12-27-23(13-15-34-27)24(30)19-33-26-11-10-20(2)16-21(26)3/h5-11,13,15-16,24-25,31H,4,12,14,17-19H2,1-3H3
InChIKeyGMFOZEQPUZPABD-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.93
Rot. Bonds9

About 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone

1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone (PubChem CID 46026937) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone
PubChem CID46026937
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)CC(O)c1ccccc1
InChIInChI=1S/C28H34N2O3S/c1-4-29(17-25(31)22-8-6-5-7-9-22)18-28(32)30-14-12-27-23(13-15-34-27)24(30)19-33-26-11-10-20(2)16-21(26)3/h5-11,13,15-16,24-25,31H,4,12,14,17-19H2,1-3H3
InChIKeyGMFOZEQPUZPABD-UHFFFAOYSA-N
XLogP4.93
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone with MolForge

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Related Compounds

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]ethanone
CID 93220567
1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]ethanone
CID 93220572
1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone
CID 93220581
1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(propyl)amino]ethanone
CID 46026956
2-[(2-hydroxy-2-phenylethyl)-(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843318
1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-[(2S)-2-methylbutyl]amino]ethanone
CID 129422608
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168363
1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
CID 99729082
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087
2-[ethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731477
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylacetamide
CID 93168349
1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(prop-2-enyl)amino]ethanone
CID 46026965

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone?
The IUPAC name of 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone (CID 46026937) is 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone.
What is the SMILES notation for 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone?
The canonical SMILES for 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone is CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)CC(O)c1ccccc1.
What is the InChIKey of 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone?
The InChIKey is GMFOZEQPUZPABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-4-29(17-25(31)22-8-6-5-7-9-22)18-28(32)30-14-12-27-23(13-15-34-27)24(30)19-33-26-11-10-20(2)16-21(26)3/h5-11,13,15-16,24-25,31H,4,12,14,17-19H2,1-3H3.
What are the key properties of 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone?
1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone has a molecular weight of 478.66 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-(2-hydroxy-2-phenylethyl)amino]ethanone is sourced from PubChem (CID 46026937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).