5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate

C97H84N19O52S- — CID 160840361

About 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate

5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate (PubChem CID 160840361) has the molecular formula C97H84N19O52S- and a molecular weight of 2379.89 g/mol. Its IUPAC name is 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate
• PubChem CID: 160840361
• Molecular Formula: C97H84N19O52S-
• Molecular Weight: 2379.89 g/mol
• Exact Mass: 2378.42
• IUPAC Name: 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate
• SMILES: CC(=O)C1=NC=C(C(=O)O)C1.CC(=O)C1=NN=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1cc(C(=O)O)ncn1.CC(=O)c1cc(C(=O)O)on1.CC(=O)c1ccc(C(=O)O)o1.CC(=O)c1cccc(C(=O)O)n1.CC(=O)c1cncc(C(=O)O)n1.CC(=O)c1ncc(C(=O)O)[nH]1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1ncnc(C(=O)O)n1.CC(=O)c1nnc(C(=O)O)o1.O=C([O-])c1coc(C(=O)O)n1
• InChI: InChI=1S/C8H7NO3.2C7H6N2O3.2C7H7NO3.2C7H6O4.C7H6O3S.C6H5N3O3.2C6H6N2O3.2C6H5NO4.C5H4N2O4.C5H3NO5/c1-5(10)6-3-2-4-7(9-6)8(11)12;1-4(10)5-2-8-3-6(9-5)7(11)12;1-4(10)5-2-6(7(11)12)9-3-8-5;2*1-4(9)6-2-5(3-8-6)7(10)11;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-4(8)6-2-5(3-11-6)7(9)10;1-3(10)4-7-2-8-5(9-4)6(11)12;1-3(9)5-7-2-4(8-5)6(10)11;1-3(9)4-2-5(6(10)11)8-7-4;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-2(8)3-6-7-4(11-3)5(9)10;7-4(8)2-1-11-3(6-2)5(9)10/h2-4H,1H3,(H,11,12);2*2-3H,1H3,(H,11,12);3H,2H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);3*2-3H,1H3,(H,9,10);2H,1H3,(H,11,12);2H,1H3,(H,7,8)(H,10,11);2H2,1H3,(H,10,11);2*2H,1H3,(H,9,10);1H3,(H,9,10);1H,(H,7,8)(H,9,10)/p-1
• InChIKey: SHYIMFLXQWJWNG-UHFFFAOYSA-M
• XLogP: 6.85
• TPSA: 1166.57 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 55
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.89
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate?

The IUPAC name of 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate (CID 160840361) is 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate.

What is the SMILES notation for 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate?

The canonical SMILES for 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate is CC(=O)C1=NC=C(C(=O)O)C1.CC(=O)C1=NN=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1cc(C(=O)O)ncn1.CC(=O)c1cc(C(=O)O)on1.CC(=O)c1ccc(C(=O)O)o1.CC(=O)c1cccc(C(=O)O)n1.CC(=O)c1cncc(C(=O)O)n1.CC(=O)c1ncc(C(=O)O)[nH]1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1ncnc(C(=O)O)n1.CC(=O)c1nnc(C(=O)O)o1.O=C([O-])c1coc(C(=O)O)n1.

What is the InChIKey of 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate?

The InChIKey is SHYIMFLXQWJWNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO3.2C7H6N2O3.2C7H7NO3.2C7H6O4.C7H6O3S.C6H5N3O3.2C6H6N2O3.2C6H5NO4.C5H4N2O4.C5H3NO5/c1-5(10)6-3-2-4-7(9-6)8(11)12;1-4(10)5-2-8-3-6(9-5)7(11)12;1-4(10)5-2-6(7(11)12)9-3-8-5;2*1-4(9)6-2-5(3-8-6)7(10)11;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-4(8)6-2-5(3-11-6)7(9)10;1-3(10)4-7-2-8-5(9-4)6(11)12;1-3(9)5-7-2-4(8-5)6(10)11;1-3(9)4-2-5(6(10)11)8-7-4;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-2(8)3-6-7-4(11-3)5(9)10;7-4(8)2-1-11-3(6-2)5(9)10/h2-4H,1H3,(H,11,12);2*2-3H,1H3,(H,11,12);3H,2H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);3*2-3H,1H3,(H,9,10);2H,1H3,(H,11,12);2H,1H3,(H,7,8)(H,10,11);2H2,1H3,(H,10,11);2*2H,1H3,(H,9,10);1H3,(H,9,10);1H,(H,7,8)(H,9,10)/p-1.

What are the key properties of 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate?

5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate has a molecular weight of 2379.89 g/mol, XLogP of 6.85, 30 rotatable bonds, 17 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;2-carboxy-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 160840361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).