methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate

C14H21N3O4SSi — CID 10736941

IUPACmethyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate
SMILESCOC(=O)c1c([Si](C)(C)C)c(/C=C/C#N)cn1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21N3O4SSi/c1-16(2)22(19,20)17-10-11(8-7-9-15)13(23(4,5)6)12(17)14(18)21-3/h7-8,10H,1-6H3/b8-7+
InChIKeyJYDHFOSLMIGAHS-BQYQJAHWSA-N
MW355.49 g/mol
LogP1.01
Rot. Bonds5

About methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate

methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate (PubChem CID 10736941) has the molecular formula C14H21N3O4SSi and a molecular weight of 355.49 g/mol. Its IUPAC name is methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate
PubChem CID10736941
Molecular FormulaC14H21N3O4SSi
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Namemethyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate
SMILESCOC(=O)c1c([Si](C)(C)C)c(/C=C/C#N)cn1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21N3O4SSi/c1-16(2)22(19,20)17-10-11(8-7-9-15)13(23(4,5)6)12(17)14(18)21-3/h7-8,10H,1-6H3/b8-7+
InChIKeyJYDHFOSLMIGAHS-BQYQJAHWSA-N
XLogP1.01
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate (CID 10736941) is methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate is COC(=O)c1c([Si](C)(C)C)c(/C=C/C#N)cn1S(=O)(=O)N(C)C.
What is the InChIKey of methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate?
The InChIKey is JYDHFOSLMIGAHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21N3O4SSi/c1-16(2)22(19,20)17-10-11(8-7-9-15)13(23(4,5)6)12(17)14(18)21-3/h7-8,10H,1-6H3/b8-7+.
What are the key properties of methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate?
methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate has a molecular weight of 355.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-cyanoethenyl]-1-(dimethylsulfamoyl)-3-trimethylsilylpyrrole-2-carboxylate is sourced from PubChem (CID 10736941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).