diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate

C22H30O4SSi — CID 164679266

IUPACdiethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=C(c2ccccc2)/C(=C/[Si](C)(C)C)S1
InChIInChI=1S/C22H30O4SSi/c1-7-25-20(23)22(3,21(24)26-8-2)19-14-17(16-12-10-9-11-13-16)18(27-19)15-28(4,5)6/h9-15,19H,7-8H2,1-6H3/b18-15-
InChIKeyPTRSEEDTBJBKTL-SDXDJHTJSA-N
MW418.63 g/mol
LogP5.08
Rot. Bonds7

About diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate

diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate (PubChem CID 164679266) has the molecular formula C22H30O4SSi and a molecular weight of 418.63 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate
PubChem CID164679266
Molecular FormulaC22H30O4SSi
Molecular Weight418.63 g/mol
Exact Mass418.16
IUPAC Namediethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=C(c2ccccc2)/C(=C/[Si](C)(C)C)S1
InChIInChI=1S/C22H30O4SSi/c1-7-25-20(23)22(3,21(24)26-8-2)19-14-17(16-12-10-9-11-13-16)18(27-19)15-28(4,5)6/h9-15,19H,7-8H2,1-6H3/b18-15-
InChIKeyPTRSEEDTBJBKTL-SDXDJHTJSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
Ethyl 2-[(benzylsulfanyl)methyl]-2-(hydroxymethyl)-3-oxobutanoate
CID 138377004
ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
CID 166444937
ethyl (3R)-5-phenyl-3-(trimethylsilylmethyl)-2,3-dihydrothiophene-4-carboxylate
CID 168305506
diethyl 2-(5-benzhydrylidene-2H-thiophen-2-yl)-2-methylpropanedioate
CID 177854785
[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10950727
Diethyl 2-(benzylthiomethyl)-2-methylmalonate
CID 11056013
Diethyl 2-(benzylsulfanyl)malonate
CID 11087249
Diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
CID 15021956
2-Benzylsulfanylethyl 3-oxobutanoate
CID 15665132
Diethyl 2-benzylthiomethyl-2-isobutylmalonate
CID 20075597
(2S)-2-(benzylsulfanylmethyl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 57856635

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate (CID 164679266) is diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1C=C(c2ccccc2)/C(=C/[Si](C)(C)C)S1.
What is the InChIKey of diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate?
The InChIKey is PTRSEEDTBJBKTL-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H30O4SSi/c1-7-25-20(23)22(3,21(24)26-8-2)19-14-17(16-12-10-9-11-13-16)18(27-19)15-28(4,5)6/h9-15,19H,7-8H2,1-6H3/b18-15-.
What are the key properties of diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate?
diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate has a molecular weight of 418.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate is sourced from PubChem (CID 164679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).