ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate

C20H23N3O6S — CID 146252071

IUPACethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CCOCC2)n1
InChIInChI=1S/C20H23N3O6S/c1-3-29-18(24)9-4-15-14-23(16-5-7-17(8-6-16)30(2,26)27)20(25)19(21-15)22-10-12-28-13-11-22/h4-9,14H,3,10-13H2,1-2H3/b9-4+
InChIKeyOZERGGXBDDFYIL-RUDMXATFSA-N
MW433.49 g/mol
LogP1.05
Rot. Bonds6

About ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate

ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 146252071) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
PubChem CID146252071
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Nameethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CCOCC2)n1
InChIInChI=1S/C20H23N3O6S/c1-3-29-18(24)9-4-15-14-23(16-5-7-17(8-6-16)30(2,26)27)20(25)19(21-15)22-10-12-28-13-11-22/h4-9,14H,3,10-13H2,1-2H3/b9-4+
InChIKeyOZERGGXBDDFYIL-RUDMXATFSA-N
XLogP1.05
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-(4-fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
CID 156285247
(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242953
(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242999
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251816
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
CID 146251918
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251921
3-[4-(4-Methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
CID 146251923
ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251928
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanoate
CID 146251932
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane
CID 153363132
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673494

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate (CID 146252071) is ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CCOCC2)n1.
What is the InChIKey of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is OZERGGXBDDFYIL-RUDMXATFSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-29-18(24)9-4-15-14-23(16-5-7-17(8-6-16)30(2,26)27)20(25)19(21-15)22-10-12-28-13-11-22/h4-9,14H,3,10-13H2,1-2H3/b9-4+.
What are the key properties of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 433.49 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146252071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).