ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate

C18H20N2O2S — CID 134872569

IUPACethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SC)c(C#N)c2c(C)c(C)c(C)cn12
InChIInChI=1S/C18H20N2O2S/c1-6-22-16(21)8-7-15-18(23-5)14(9-19)17-13(4)12(3)11(2)10-20(15)17/h7-8,10H,6H2,1-5H3/b8-7+
InChIKeyCNNNMAQNMMCETE-BQYQJAHWSA-N
MW328.44 g/mol
LogP4.03
Rot. Bonds4

About ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate

ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate (PubChem CID 134872569) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
PubChem CID134872569
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nameethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SC)c(C#N)c2c(C)c(C)c(C)cn12
InChIInChI=1S/C18H20N2O2S/c1-6-22-16(21)8-7-15-18(23-5)14(9-19)17-13(4)12(3)11(2)10-20(15)17/h7-8,10H,6H2,1-5H3/b8-7+
InChIKeyCNNNMAQNMMCETE-BQYQJAHWSA-N
XLogP4.03
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
CID 134872478
ethyl (E)-3-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate
CID 10785513
ethyl (E)-3-(1-cyano-2-ethylsulfanyl-7-methylindolizin-3-yl)prop-2-enoate
CID 10852764
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
CID 149163369
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate
CID 174706493
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169481120
ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
CID 86653694

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate (CID 134872569) is ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(SC)c(C#N)c2c(C)c(C)c(C)cn12.
What is the InChIKey of ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The InChIKey is CNNNMAQNMMCETE-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-6-22-16(21)8-7-15-18(23-5)14(9-19)17-13(4)12(3)11(2)10-20(15)17/h7-8,10H,6H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate has a molecular weight of 328.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate is sourced from PubChem (CID 134872569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).