ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate

C19H18N2O4S — CID 177433644

IUPACethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)SCc1ccccc1)C(OCC)=C(C#N)C#N
InChIInChI=1S/C19H18N2O4S/c1-3-24-18(15(11-20)12-21)16(19(23)25-4-2)10-17(22)26-13-14-8-6-5-7-9-14/h5-10H,3-4,13H2,1-2H3/b16-10+
InChIKeyKXHLRHAHICAFBS-MHWRWJLKSA-N
MW370.43 g/mol
LogP3.27
Rot. Bonds8

About ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate

ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate (PubChem CID 177433644) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
PubChem CID177433644
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)SCc1ccccc1)C(OCC)=C(C#N)C#N
InChIInChI=1S/C19H18N2O4S/c1-3-24-18(15(11-20)12-21)16(19(23)25-4-2)10-17(22)26-13-14-8-6-5-7-9-14/h5-10H,3-4,13H2,1-2H3/b16-10+
InChIKeyKXHLRHAHICAFBS-MHWRWJLKSA-N
XLogP3.27
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
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(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile
CID 135004587
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate
CID 6299718
2-(1-ethoxy-2-phenylethylidene)propanedinitrile
CID 11401590
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate (CID 177433644) is ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate is CCOC(=O)/C(=C/C(=O)SCc1ccccc1)C(OCC)=C(C#N)C#N.
What is the InChIKey of ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate?
The InChIKey is KXHLRHAHICAFBS-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-24-18(15(11-20)12-21)16(19(23)25-4-2)10-17(22)26-13-14-8-6-5-7-9-14/h5-10H,3-4,13H2,1-2H3/b16-10+.
What are the key properties of ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate?
ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 177433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).