7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one

C18H23NO2S — CID 139022161

IUPAC7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCC(SC)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO2S/c1-3-13-4-5-16-14(11-18(20)21-17(16)10-13)12-19-8-6-15(22-2)7-9-19/h4-5,10-11,15H,3,6-9,12H2,1-2H3
InChIKeyPPKWYANVQFNRQV-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.68
Rot. Bonds4

About 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one

7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one (PubChem CID 139022161) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
PubChem CID139022161
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCC(SC)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO2S/c1-3-13-4-5-16-14(11-18(20)21-17(16)10-13)12-19-8-6-15(22-2)7-9-19/h4-5,10-11,15H,3,6-9,12H2,1-2H3
InChIKeyPPKWYANVQFNRQV-UHFFFAOYSA-N
XLogP3.68
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 86908994
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
CID 9264006
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one (CID 139022161) is 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one is CCc1ccc2c(CN3CCC(SC)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is PPKWYANVQFNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-3-13-4-5-16-14(11-18(20)21-17(16)10-13)12-19-8-6-15(22-2)7-9-19/h4-5,10-11,15H,3,6-9,12H2,1-2H3.
What are the key properties of 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one?
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 317.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 139022161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).