[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate

C15H12FN3O5S2 — CID 46511521

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3csc(S(N)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C15H12FN3O5S2/c1-8-2-3-9(4-11(8)16)14-18-12(24-19-14)6-23-15(20)10-5-13(25-7-10)26(17,21)22/h2-5,7H,6H2,1H3,(H2,17,21,22)
InChIKeyZPRVJPXJMVTXBO-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.25
Rot. Bonds5

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate (PubChem CID 46511521) has the molecular formula C15H12FN3O5S2 and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate
PubChem CID46511521
Molecular FormulaC15H12FN3O5S2
Molecular Weight397.41 g/mol
Exact Mass397.02
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3csc(S(N)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C15H12FN3O5S2/c1-8-2-3-9(4-11(8)16)14-18-12(24-19-14)6-23-15(20)10-5-13(25-7-10)26(17,21)22/h2-5,7H,6H2,1H3,(H2,17,21,22)
InChIKeyZPRVJPXJMVTXBO-UHFFFAOYSA-N
XLogP2.25
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
CID 46567435
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 55512514
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-1-ylacetate
CID 46511613
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 40767798
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55509360
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 55512008
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55512401
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46511519

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate (CID 46511521) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate is Cc1ccc(-c2noc(COC(=O)c3csc(S(N)(=O)=O)c3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate?
The InChIKey is ZPRVJPXJMVTXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S2/c1-8-2-3-9(4-11(8)16)14-18-12(24-19-14)6-23-15(20)10-5-13(25-7-10)26(17,21)22/h2-5,7H,6H2,1H3,(H2,17,21,22).
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate is sourced from PubChem (CID 46511521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).