ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate

C16H16N2O2S — CID 134872478

IUPACethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SC)c(C#N)c2ccc(C)cn12
InChIInChI=1S/C16H16N2O2S/c1-4-20-15(19)8-7-14-16(21-3)12(9-17)13-6-5-11(2)10-18(13)14/h5-8,10H,4H2,1-3H3/b8-7+
InChIKeyDKUHAQNMKDIYSD-BQYQJAHWSA-N
MW300.38 g/mol
LogP3.42
Rot. Bonds4

About ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate

ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate (PubChem CID 134872478) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
PubChem CID134872478
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(SC)c(C#N)c2ccc(C)cn12
InChIInChI=1S/C16H16N2O2S/c1-4-20-15(19)8-7-14-16(21-3)12(9-17)13-6-5-11(2)10-18(13)14/h5-8,10H,4H2,1-3H3/b8-7+
InChIKeyDKUHAQNMKDIYSD-BQYQJAHWSA-N
XLogP3.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.42
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-6,7,8-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-[2-(acetyloxymethylsulfanyl)-1-cyano-6,8-dimethylindolizin-3-yl]prop-2-enoate
CID 10785513
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
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-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
CID 149163369
ethane;ethyl (E)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 91168931
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate (CID 134872478) is ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(SC)c(C#N)c2ccc(C)cn12.
What is the InChIKey of ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
The InChIKey is DKUHAQNMKDIYSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-4-20-15(19)8-7-14-16(21-3)12(9-17)13-6-5-11(2)10-18(13)14/h5-8,10H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate?
ethyl (E)-3-(1-cyano-6-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 3.42, 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-methyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate is sourced from PubChem (CID 134872478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).