methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate

C13H21NO4S2 — CID 102749364

IUPACmethyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate
SMILESCCC(CC)CNS(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C13H21NO4S2/c1-5-10(6-2)7-14-20(16,17)12-9(3)8-19-11(12)13(15)18-4/h8,10,14H,5-7H2,1-4H3
InChIKeyKKDGQWCXFVIRQM-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.56
Rot. Bonds7

About methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate

methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate (PubChem CID 102749364) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate
PubChem CID102749364
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Namemethyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate
SMILESCCC(CC)CNS(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C13H21NO4S2/c1-5-10(6-2)7-14-20(16,17)12-9(3)8-19-11(12)13(15)18-4/h8,10,14H,5-7H2,1-4H3
InChIKeyKKDGQWCXFVIRQM-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749316
methyl 3-(3-hydroxypentylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749328
methyl 3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748753
methyl 3-(2-chloroprop-2-enylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749254
methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102748829
methyl 3-[[2-(dimethylamino)-2-methylpropyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748597
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748990
methyl 3-[(4-hydroxyphenyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748160
methyl 3-[(5-chlorothiophen-2-yl)methylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748842
methyl 3-[(1-aminocyclohexyl)methylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 120874294
methyl 4-methyl-3-(pyrimidin-5-ylsulfamoyl)thiophene-2-carboxylate
CID 102794851

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate (CID 102749364) is methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate is CCC(CC)CNS(=O)(=O)c1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate?
The InChIKey is KKDGQWCXFVIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-5-10(6-2)7-14-20(16,17)12-9(3)8-19-11(12)13(15)18-4/h8,10,14H,5-7H2,1-4H3.
What are the key properties of methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate?
methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102749364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).