5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid

C10H7Br2NO4S3 — CID 61012975

IUPAC5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)c(Br)s1
InChIInChI=1S/C10H7Br2NO4S3/c11-8-2-1-5(18-8)4-13-20(16,17)7-3-6(10(14)15)19-9(7)12/h1-3,13H,4H2,(H,14,15)
InChIKeyIFNVTFJBXPZTRO-UHFFFAOYSA-N
MW461.18 g/mol
LogP3.51
Rot. Bonds5

About 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 61012975) has the molecular formula C10H7Br2NO4S3 and a molecular weight of 461.18 g/mol. Its IUPAC name is 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID61012975
Molecular FormulaC10H7Br2NO4S3
Molecular Weight461.18 g/mol
Exact Mass458.79
IUPAC Name5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)c(Br)s1
InChIInChI=1S/C10H7Br2NO4S3/c11-8-2-1-5(18-8)4-13-20(16,17)7-3-6(10(14)15)19-9(7)12/h1-3,13H,4H2,(H,14,15)
InChIKeyIFNVTFJBXPZTRO-UHFFFAOYSA-N
XLogP3.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 43362608
5-bromo-4-[(1-methylpyrrol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106415067
5-bromo-4-(pyridazin-3-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 106831690
5-bromo-4-[(2-methoxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 113437801
5-bromo-4-[(4-hydroxy-2-methylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 66089672
5-bromo-4-[(5-ethyl-1,3-oxazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106370269
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid (CID 61012975) is 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)c(Br)s1.
What is the InChIKey of 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is IFNVTFJBXPZTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2NO4S3/c11-8-2-1-5(18-8)4-13-20(16,17)7-3-6(10(14)15)19-9(7)12/h1-3,13H,4H2,(H,14,15).
What are the key properties of 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 461.18 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 61012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).