5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid

C12H11BrN2O5S2 — CID 71847214

IUPAC5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c(Br)n1
InChIInChI=1S/C12H11BrN2O5S2/c1-6-5-9(21-10(6)12(16)17)22(18,19)15-7-3-4-8(20-2)14-11(7)13/h3-5,15H,1-2H3,(H,16,17)
InChIKeyQCMXPSVBULUXNL-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.72
Rot. Bonds5

About 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid

5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 71847214) has the molecular formula C12H11BrN2O5S2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
PubChem CID71847214
Molecular FormulaC12H11BrN2O5S2
Molecular Weight407.27 g/mol
Exact Mass405.93
IUPAC Name5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c(Br)n1
InChIInChI=1S/C12H11BrN2O5S2/c1-6-5-9(21-10(6)12(16)17)22(18,19)15-7-3-4-8(20-2)14-11(7)13/h3-5,15H,1-2H3,(H,16,17)
InChIKeyQCMXPSVBULUXNL-UHFFFAOYSA-N
XLogP2.72
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-dibromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43716909
5-[(4-bromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311160
5-[(2-methoxy-5-methylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 51115488
N-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethylthiophene-2-sulfonamide
CID 146125365
5-[(2-bromo-5-chlorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81269683
5-[(2-bromo-5-fluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 103752852
N-(2-bromo-6-methoxy-3-pyridinyl)benzenesulfonamide
CID 87537913
5-[(2,4-difluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311182
3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 51115485
5-[(4-bromo-3-methylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311184
5-[(3,5-dimethylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311185
3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43311197

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid (CID 71847214) is 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid is COc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c(Br)n1.
What is the InChIKey of 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is QCMXPSVBULUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S2/c1-6-5-9(21-10(6)12(16)17)22(18,19)15-7-3-4-8(20-2)14-11(7)13/h3-5,15H,1-2H3,(H,16,17).
What are the key properties of 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 407.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 71847214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).