[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C21H22N2O5S2 — CID 2605773

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C21H22N2O5S2/c1-14-10-19(15(2)23(14)12-17-7-5-9-29-17)20(24)13-28-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3
InChIKeyJZHYSPIEWUTZEJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.16
Rot. Bonds8

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2605773) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2605773
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C21H22N2O5S2/c1-14-10-19(15(2)23(14)12-17-7-5-9-29-17)20(24)13-28-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3
InChIKeyJZHYSPIEWUTZEJ-UHFFFAOYSA-N
XLogP3.16
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2443422
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2116789
Methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 2127943
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2563677
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2998797
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314554
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4353425
Ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate
CID 20938562
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2409996
Ethyl 1,2,5-trimethyl-4-{[(thiophen-2-YL)methyl]sulfamoyl}-1H-pyrrole-3-carboxylate
CID 20927324
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2552695

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2605773) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is JZHYSPIEWUTZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-14-10-19(15(2)23(14)12-17-7-5-9-29-17)20(24)13-28-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 446.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2605773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).