3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

C21H25ClN2O2S — CID 67492369

IUPAC3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CNCCOc3ccccc3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C21H24N2O2S.ClH/c1-3-16-13-19(15(2)23-21(16)24)20-10-9-18(26-20)14-22-11-12-25-17-7-5-4-6-8-17;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H,23,24);1H
InChIKeyFDYHLUOSXUUMHA-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.56
Rot. Bonds8

About 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (PubChem CID 67492369) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
PubChem CID67492369
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CNCCOc3ccccc3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C21H24N2O2S.ClH/c1-3-16-13-19(15(2)23-21(16)24)20-10-9-18(26-20)14-22-11-12-25-17-7-5-4-6-8-17;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H,23,24);1H
InChIKeyFDYHLUOSXUUMHA-UHFFFAOYSA-N
XLogP4.56
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-(2-phenoxyethyl)thiophene-2-sulfonamide
CID 58808634
3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
CID 162241896
3-ethyl-6-methyl-5-[5-[(3-methylbutan-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one
CID 58808576
3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
CID 67492190
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine
CID 55013040
2-(4-ethylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62572739
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonyl chloride
CID 86610352
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
CID 58808571
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
CID 58808742
ethane;3-ethyl-5-[5-[(3-methoxypiperidin-1-yl)methyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
CID 143120430
5-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one
CID 143120448
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (CID 67492369) is 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is CCc1cc(-c2ccc(CNCCOc3ccccc3)s2)c(C)[nH]c1=O.Cl.
What is the InChIKey of 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The InChIKey is FDYHLUOSXUUMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.ClH/c1-3-16-13-19(15(2)23-21(16)24)20-10-9-18(26-20)14-22-11-12-25-17-7-5-4-6-8-17;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 67492369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).