5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid

C10H14BrNO4S3 — CID 113437789

IUPAC5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H14BrNO4S3/c1-17-5-3-2-4-12-19(15,16)8-6-7(10(13)14)18-9(8)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyCKYBTWCTANXIEW-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.63
Rot. Bonds8

About 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid

5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 113437789) has the molecular formula C10H14BrNO4S3 and a molecular weight of 388.33 g/mol. Its IUPAC name is 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID113437789
Molecular FormulaC10H14BrNO4S3
Molecular Weight388.33 g/mol
Exact Mass386.93
IUPAC Name5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H14BrNO4S3/c1-17-5-3-2-4-12-19(15,16)8-6-7(10(13)14)18-9(8)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyCKYBTWCTANXIEW-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443
4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
5-bromo-4-[3-(2-hydroxyethoxy)propylsulfamoyl]thiophene-2-carboxylic acid
CID 106305253
5-bromo-4-[(2-methoxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 113437801
5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
CID 60921143
5-bromo-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 106395240
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
5-bromo-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 106414877
5-bromo-4-[(4-hydroxy-2-methylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 66089672

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid (CID 113437789) is 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid is CSCCCCNS(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is CKYBTWCTANXIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S3/c1-17-5-3-2-4-12-19(15,16)8-6-7(10(13)14)18-9(8)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid?
5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 388.33 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 113437789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).