(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

C17H15BrN2O5S2 — CID 23445221

IUPAC(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C17H15BrN2O5S2/c1-9-4-5-12(10(2)8-9)24-17(21)15-13(6-7-26-15)27(22,23)20-16-14(18)11(3)19-25-16/h4-8,20H,1-3H3
InChIKeyIURFUNZVDGTHOD-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.44
Rot. Bonds5

About (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 23445221) has the molecular formula C17H15BrN2O5S2 and a molecular weight of 471.35 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID23445221
Molecular FormulaC17H15BrN2O5S2
Molecular Weight471.35 g/mol
Exact Mass469.96
IUPAC Name(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C17H15BrN2O5S2/c1-9-4-5-12(10(2)8-9)24-17(21)15-13(6-7-26-15)27(22,23)20-16-14(18)11(3)19-25-16/h4-8,20H,1-3H3
InChIKeyIURFUNZVDGTHOD-UHFFFAOYSA-N
XLogP4.44
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methoxyphenyl)acetyl]thiophene-3-sulfonamide;ethyl acetate
CID 44291774
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid o-tolyl ester
CID 22998438
3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid 2,4-dimethyl-phenyl ester
CID 23445224
N-(4-bromo-3-methyl-5-isoxazolyl)-2-[3,4-(methylenedioxy)-phenethyl]thiophene-3-sulfonamide
CID 23445256
3-(2,4,6-Trimethyl-phenoxymethyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445313
2-(2,4-Dimethyl-phenoxymethyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445379
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid p-tolyl ester
CID 23445404
3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid 2,4-dimethyl-phenyl ester
CID 23445412
3-(2-Benzo[1,3]dioxol-5-yl-ethyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445438
2-(2,4,6-Trimethyl-phenoxymethyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445457
3-(2,4-Dimethyl-phenoxymethyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445538
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-methoxyphenyl)thiophene-2-sulfonamide
CID 44322947

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 23445221) is (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is IURFUNZVDGTHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S2/c1-9-4-5-12(10(2)8-9)24-17(21)15-13(6-7-26-15)27(22,23)20-16-14(18)11(3)19-25-16/h4-8,20H,1-3H3.
What are the key properties of (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
(2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 471.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 23445221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).