methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate

C13H15NO2SSi — CID 101474398

IUPACmethyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#C[Si](C)(C)C)c(C#N)c1C
InChIInChI=1S/C13H15NO2SSi/c1-9-10(8-14)11(6-7-18(3,4)5)17-12(9)13(15)16-2/h1-5H3
InChIKeyCQNUWIBVPSSEFR-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.94
Rot. Bonds1

About methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate (PubChem CID 101474398) has the molecular formula C13H15NO2SSi and a molecular weight of 277.42 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate
PubChem CID101474398
Molecular FormulaC13H15NO2SSi
Molecular Weight277.42 g/mol
Exact Mass277.06
IUPAC Namemethyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#C[Si](C)(C)C)c(C#N)c1C
InChIInChI=1S/C13H15NO2SSi/c1-9-10(8-14)11(6-7-18(3,4)5)17-12(9)13(15)16-2/h1-5H3
InChIKeyCQNUWIBVPSSEFR-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate (CID 101474398) is methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#C[Si](C)(C)C)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate?
The InChIKey is CQNUWIBVPSSEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2SSi/c1-9-10(8-14)11(6-7-18(3,4)5)17-12(9)13(15)16-2/h1-5H3.
What are the key properties of methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate has a molecular weight of 277.42 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate is sourced from PubChem (CID 101474398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).