ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate

C16H13NO3S — CID 126084441

IUPACethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C16H13NO3S/c1-2-19-16(18)12(11-17)10-13-8-9-15(20-13)21-14-6-4-3-5-7-14/h3-10H,2H2,1H3/b12-10-
InChIKeyGTHJSSISQUVMES-BENRWUELSA-N
MW299.35 g/mol
LogP3.90
Rot. Bonds5

About ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate (PubChem CID 126084441) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
PubChem CID126084441
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C16H13NO3S/c1-2-19-16(18)12(11-17)10-13-8-9-15(20-13)21-14-6-4-3-5-7-14/h3-10H,2H2,1H3/b12-10-
InChIKeyGTHJSSISQUVMES-BENRWUELSA-N
XLogP3.90
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.90
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

(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
CID 4315025
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate
CID 54697350
ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate
CID 4771162
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate (CID 126084441) is ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate?
The InChIKey is GTHJSSISQUVMES-BENRWUELSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-19-16(18)12(11-17)10-13-8-9-15(20-13)21-14-6-4-3-5-7-14/h3-10H,2H2,1H3/b12-10-.
What are the key properties of ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate has a molecular weight of 299.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 126084441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).