methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate

C19H21NO4S — CID 1492612

IUPACmethyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate
SMILESCOC(=O)C=C1SC(N2CCCCC2)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H21NO4S/c1-23-14-8-6-13(7-9-14)17-18(22)15(12-16(21)24-2)25-19(17)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLNEIKHIMGFIEOB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate

methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate (PubChem CID 1492612) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate
PubChem CID1492612
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate
SMILESCOC(=O)C=C1SC(N2CCCCC2)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H21NO4S/c1-23-14-8-6-13(7-9-14)17-18(22)15(12-16(21)24-2)25-19(17)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLNEIKHIMGFIEOB-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Methoxyphenyl)-2-oxoethyl] piperidine-1-carbodithioate
CID 332076
methyl (2Z)-[4-(4-methoxyphenyl)-5-(morpholin-4-yl)-3-oxothiophen-2(3H)-ylidene]ethanoate
CID 2717688
1-(4-Methoxyphenyl)-3-(piperidin-1-yl)propan-1-one
CID 70564
Propiophenone, 4'-(3-(4-hydroxypiperidino)propoxy)-, acetate (ester), hydrochloride
CID 3050234
CID 411504
CID 411504
1-(4-Methoxyphenyl)-3-(3-methyl-1-piperidinyl)-1-propanone
CID 2984720
(3Z)-1-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-3-[(2Z)-1-fluoro-4-propoxypenta-2,4-dienylidene]-5-(4-methoxyphenyl)-2H-pyridin-4-one
CID 144006470
methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate
CID 2717686
Ethyl [5-(4-methoxyphenyl)methylidene-4-oxo-3-(2-oxo-2-phenylethyl)thiazolidin-2-ylidene]acetate
CID 4875509
(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10923865
Ethyl 4-(4-methoxyphenyl)-4-oxo-3-(piperidine-1-carbonylsulfanyl)butanoate
CID 12373835
(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one
CID 15091216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate?
The IUPAC name of methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate (CID 1492612) is methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate?
The canonical SMILES for methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate is COC(=O)C=C1SC(N2CCCCC2)=C(c2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate?
The InChIKey is LNEIKHIMGFIEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-14-8-6-13(7-9-14)17-18(22)15(12-16(21)24-2)25-19(17)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate?
methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate has a molecular weight of 359.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate is sourced from PubChem (CID 1492612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).