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

C29H36N2O3S — CID 42843318

IUPAC2-[(2-hydroxy-2-phenylethyl)-(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O3S/c1-21(2)17-30(18-27(32)23-7-5-4-6-8-23)19-29(33)31-15-13-28-25(14-16-35-28)26(31)20-34-24-11-9-22(3)10-12-24/h4-12,14,16,21,26-27,32H,13,15,17-20H2,1-3H3
InChIKeyQUSXAKTVCQNOCO-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.25
Rot. Bonds10

About 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

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 (PubChem CID 42843318) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2-hydroxy-2-phenylethyl)-(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID42843318
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name2-[(2-hydroxy-2-phenylethyl)-(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O3S/c1-21(2)17-30(18-27(32)23-7-5-4-6-8-23)19-29(33)31-15-13-28-25(14-16-35-28)26(31)20-34-24-11-9-22(3)10-12-24/h4-12,14,16,21,26-27,32H,13,15,17-20H2,1-3H3
InChIKeyQUSXAKTVCQNOCO-UHFFFAOYSA-N
XLogP5.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026806
2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220711
2-[(2-hydroxy-2-phenylethyl)-propan-2-ylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027015
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-[[(2S)-2-hydroxypropyl]-(3-methylbutyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129427187
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
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-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone
CID 93220201
N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011602
N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 93169151
3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012631
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(O)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is QUSXAKTVCQNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-21(2)17-30(18-27(32)23-7-5-4-6-8-23)19-29(33)31-15-13-28-25(14-16-35-28)26(31)20-34-24-11-9-22(3)10-12-24/h4-12,14,16,21,26-27,32H,13,15,17-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 492.69 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42843318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).