diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate

C18H20O5S — CID 132566917

IUPACdiethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate
SMILESCCOC(=O)/C=C(\S/C=C(\C)C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20O5S/c1-4-22-16(19)11-15(18(21)23-5-2)24-12-13(3)17(20)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b13-12+,15-11-
InChIKeyIRLGYEYFOXBMLT-LEXLGMIXSA-N
MW348.42 g/mol
LogP3.52
Rot. Bonds8

About diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate

diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate (PubChem CID 132566917) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate
PubChem CID132566917
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namediethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate
SMILESCCOC(=O)/C=C(\S/C=C(\C)C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20O5S/c1-4-22-16(19)11-15(18(21)23-5-2)24-12-13(3)17(20)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b13-12+,15-11-
InChIKeyIRLGYEYFOXBMLT-LEXLGMIXSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl 2-oxo-2-phenylacetate
CID 15349
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
CID 101412880
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate (CID 132566917) is diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate is CCOC(=O)/C=C(\S/C=C(\C)C(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate?
The InChIKey is IRLGYEYFOXBMLT-LEXLGMIXSA-N. The full InChI is InChI=1S/C18H20O5S/c1-4-22-16(19)11-15(18(21)23-5-2)24-12-13(3)17(20)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b13-12+,15-11-.
What are the key properties of diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate?
diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate has a molecular weight of 348.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate is sourced from PubChem (CID 132566917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).