methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate

C20H26N2O5SSi — CID 10646502

IUPACmethyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(C#C[Si](C)(C)C)cn1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N2O5SSi/c1-21(2)28(24,25)22-14-16(12-13-29(5,6)7)18(19(22)20(23)27-4)15-8-10-17(26-3)11-9-15/h8-11,14H,1-7H3
InChIKeyHPKCQIXNIVVSTJ-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.83
Rot. Bonds5

About methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate

methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate (PubChem CID 10646502) has the molecular formula C20H26N2O5SSi and a molecular weight of 434.59 g/mol. Its IUPAC name is methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate
PubChem CID10646502
Molecular FormulaC20H26N2O5SSi
Molecular Weight434.59 g/mol
Exact Mass434.13
IUPAC Namemethyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(C#C[Si](C)(C)C)cn1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N2O5SSi/c1-21(2)28(24,25)22-14-16(12-13-29(5,6)7)18(19(22)20(23)27-4)15-8-10-17(26-3)11-9-15/h8-11,14H,1-7H3
InChIKeyHPKCQIXNIVVSTJ-UHFFFAOYSA-N
XLogP2.83
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate (CID 10646502) is methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)c(C#C[Si](C)(C)C)cn1S(=O)(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate?
The InChIKey is HPKCQIXNIVVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5SSi/c1-21(2)28(24,25)22-14-16(12-13-29(5,6)7)18(19(22)20(23)27-4)15-8-10-17(26-3)11-9-15/h8-11,14H,1-7H3.
What are the key properties of methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate?
methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate has a molecular weight of 434.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate is sourced from PubChem (CID 10646502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).