2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C24H34N2O4S — CID 46026808

IUPAC2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1
InChIInChI=1S/C24H34N2O4S/c1-4-19(27)15-25(12-13-29-3)16-24(28)26-11-9-23-21(10-14-31-23)22(26)17-30-20-7-5-18(2)6-8-20/h5-8,10,14,19,22,27H,4,9,11-13,15-17H2,1-3H3
InChIKeyUZMPTRFNNKSFLX-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.28
Rot. Bonds11

About 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026808) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID46026808
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1
InChIInChI=1S/C24H34N2O4S/c1-4-19(27)15-25(12-13-29-3)16-24(28)26-11-9-23-21(10-14-31-23)22(26)17-30-20-7-5-18(2)6-8-20/h5-8,10,14,19,22,27H,4,9,11-13,15-17H2,1-3H3
InChIKeyUZMPTRFNNKSFLX-UHFFFAOYSA-N
XLogP3.28
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-hydroxybutyl(2-methoxyethyl)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-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026820
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-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129421093
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
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-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methoxyethyl)amino]ethanone
CID 93221022
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-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone
CID 93220763
2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98631198
2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220354
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 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) is 2-[2-hydroxybutyl(2-methoxyethyl)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-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1.
What is the InChIKey of 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is UZMPTRFNNKSFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-4-19(27)15-25(12-13-29-3)16-24(28)26-11-9-23-21(10-14-31-23)22(26)17-30-20-7-5-18(2)6-8-20/h5-8,10,14,19,22,27H,4,9,11-13,15-17H2,1-3H3.
What are the key properties of 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 446.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46026808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).