2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate

C20H17NO3S — CID 70532563

IUPAC2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCSc1ccccc1
InChIInChI=1S/C20H17NO3S/c1-15(22)19(13-16-7-5-6-8-17(16)14-21)20(23)24-11-12-25-18-9-3-2-4-10-18/h2-10,13H,11-12H2,1H3/b19-13-
InChIKeyGFETVOVJCDRYPE-UYRXBGFRSA-N
MW351.43 g/mol
LogP3.87
Rot. Bonds7

About 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate

2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate (PubChem CID 70532563) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
PubChem CID70532563
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCSc1ccccc1
InChIInChI=1S/C20H17NO3S/c1-15(22)19(13-16-7-5-6-8-17(16)14-21)20(23)24-11-12-25-18-9-3-2-4-10-18/h2-10,13H,11-12H2,1H3/b19-13-
InChIKeyGFETVOVJCDRYPE-UYRXBGFRSA-N
XLogP3.87
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70070367
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
CID 162224937
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
CID 142085056

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate (CID 70532563) is 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The InChIKey is GFETVOVJCDRYPE-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-15(22)19(13-16-7-5-6-8-17(16)14-21)20(23)24-11-12-25-18-9-3-2-4-10-18/h2-10,13H,11-12H2,1H3/b19-13-.
What are the key properties of 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate has a molecular weight of 351.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70532563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).