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

C26H36N2O3S — CID 42843350

IUPAC2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESC=CCCC(O)CN(CCC)CC(=O)N1CCc2sccc2C1COc1ccccc1C
InChIInChI=1S/C26H36N2O3S/c1-4-6-10-21(29)17-27(14-5-2)18-26(30)28-15-12-25-22(13-16-32-25)23(28)19-31-24-11-8-7-9-20(24)3/h4,7-9,11,13,16,21,23,29H,1,5-6,10,12,14-15,17-19H2,2-3H3
InChIKeyIHMHIRFWUCRJCQ-UHFFFAOYSA-N
MW456.65 g/mol
LogP4.60
Rot. Bonds12

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

2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843350) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID42843350
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESC=CCCC(O)CN(CCC)CC(=O)N1CCc2sccc2C1COc1ccccc1C
InChIInChI=1S/C26H36N2O3S/c1-4-6-10-21(29)17-27(14-5-2)18-26(30)28-15-12-25-22(13-16-32-25)23(28)19-31-24-11-8-7-9-20(24)3/h4,7-9,11,13,16,21,23,29H,1,5-6,10,12,14-15,17-19H2,2-3H3
InChIKeyIHMHIRFWUCRJCQ-UHFFFAOYSA-N
XLogP4.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730346
2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220442
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
1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[2-hydroxy-3-(2-methylphenoxy)propyl]-prop-2-enylamino]ethanone
CID 46027119
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-[(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
2-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731430
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
1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]ethanone
CID 93220595
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
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
N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 93171335

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843350) is 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCCC(O)CN(CCC)CC(=O)N1CCc2sccc2C1COc1ccccc1C.
What is the InChIKey of 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is IHMHIRFWUCRJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-4-6-10-21(29)17-27(14-5-2)18-26(30)28-15-12-25-22(13-16-32-25)23(28)19-31-24-11-8-7-9-20(24)3/h4,7-9,11,13,16,21,23,29H,1,5-6,10,12,14-15,17-19H2,2-3H3.
What are the key properties of 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 456.65 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyhex-5-enyl(propyl)amino]-1-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).