ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate

C19H20N2O4S — CID 10785513

IUPACethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SCOC(C)=O)c(C#N)c2c(C)cc(C)cn12
InChIInChI=1S/C19H20N2O4S/c1-5-24-17(23)7-6-16-19(26-11-25-14(4)22)15(9-20)18-13(3)8-12(2)10-21(16)18/h6-8,10H,5,11H2,1-4H3/b7-6+
InChIKeyUACXYHYZFZMRHX-VOTSOKGWSA-N
MW372.45 g/mol
LogP3.62
Rot. Bonds6

About ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate

ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate (PubChem CID 10785513) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate
PubChem CID10785513
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SCOC(C)=O)c(C#N)c2c(C)cc(C)cn12
InChIInChI=1S/C19H20N2O4S/c1-5-24-17(23)7-6-16-19(26-11-25-14(4)22)15(9-20)18-13(3)8-12(2)10-21(16)18/h6-8,10H,5,11H2,1-4H3/b7-6+
InChIKeyUACXYHYZFZMRHX-VOTSOKGWSA-N
XLogP3.62
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
CID 134872569
ethyl (E)-3-(1-cyano-2-ethylsulfanyl-7-methylindolizin-3-yl)prop-2-enoate
CID 10852764
ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
CID 134872478
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
CID 149163369
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
CID 169480013
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate
CID 174706493

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate (CID 10785513) is ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(SCOC(C)=O)c(C#N)c2c(C)cc(C)cn12.
What is the InChIKey of ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate?
The InChIKey is UACXYHYZFZMRHX-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-5-24-17(23)7-6-16-19(26-11-25-14(4)22)15(9-20)18-13(3)8-12(2)10-21(16)18/h6-8,10H,5,11H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate?
ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate has a molecular weight of 372.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate is sourced from PubChem (CID 10785513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).