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

C26H38N2O3S — CID 99730356

IUPAC2-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC
InChIInChI=1S/C26H38N2O3S/c1-5-13-27(16-21(29)6-2)17-26(30)28-14-11-25-23(12-15-32-25)24(28)18-31-22-9-7-20(8-10-22)19(3)4/h7-10,12,15,19,21,24,29H,5-6,11,13-14,16-18H2,1-4H3/t21-,24+/m0/s1
InChIKeyFHYRAIYUBUFYMA-XUZZJYLKSA-N
MW458.67 g/mol
LogP4.86
Rot. Bonds11

About 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

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 (PubChem CID 99730356) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID99730356
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name2-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC
InChIInChI=1S/C26H38N2O3S/c1-5-13-27(16-21(29)6-2)17-26(30)28-14-11-25-23(12-15-32-25)24(28)18-31-22-9-7-20(8-10-22)19(3)4/h7-10,12,15,19,21,24,29H,5-6,11,13-14,16-18H2,1-4H3/t21-,24+/m0/s1
InChIKeyFHYRAIYUBUFYMA-XUZZJYLKSA-N
XLogP4.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220445
2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129422684
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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone
CID 46026885
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-[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-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026879
2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99728969
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-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylpropanamide
CID 93167281
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC.
What is the InChIKey of 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?
The InChIKey is FHYRAIYUBUFYMA-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-5-13-27(16-21(29)6-2)17-26(30)28-14-11-25-23(12-15-32-25)24(28)18-31-22-9-7-20(8-10-22)19(3)4/h7-10,12,15,19,21,24,29H,5-6,11,13-14,16-18H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.67 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99730356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).