ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate

C13H15NO3S — CID 6034462

IUPACethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(C)oc1SCC
InChIInChI=1S/C13H15NO3S/c1-4-16-12(15)11(8-14)7-10-6-9(3)17-13(10)18-5-2/h6-7H,4-5H2,1-3H3/b11-7+
InChIKeyKEQSQJFMEJTETC-YRNVUSSQSA-N
MW265.33 g/mol
LogP3.17
Rot. Bonds5

About ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate (PubChem CID 6034462) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate
PubChem CID6034462
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(C)oc1SCC
InChIInChI=1S/C13H15NO3S/c1-4-16-12(15)11(8-14)7-10-6-9(3)17-13(10)18-5-2/h6-7H,4-5H2,1-3H3/b11-7+
InChIKeyKEQSQJFMEJTETC-YRNVUSSQSA-N
XLogP3.17
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate
CID 5222463
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate (CID 6034462) is ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc(C)oc1SCC.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate?
The InChIKey is KEQSQJFMEJTETC-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-4-16-12(15)11(8-14)7-10-6-9(3)17-13(10)18-5-2/h6-7H,4-5H2,1-3H3/b11-7+.
What are the key properties of ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate has a molecular weight of 265.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-ethylsulfanyl-5-methylfuran-3-yl)prop-2-enoate is sourced from PubChem (CID 6034462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).