4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid

C88H90N10O22S3 — CID 161383978

About 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid

4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid (PubChem CID 161383978) has the molecular formula C88H90N10O22S3 and a molecular weight of 1735.94 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
• PubChem CID: 161383978
• Molecular Formula: C88H90N10O22S3
• Molecular Weight: 1735.94 g/mol
• Exact Mass: 1734.54
• IUPAC Name: 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c(C)[nH]1.Cc1cc(C(=O)O)c(C)c2nsnc12.Cc1cc(C(=O)O)c(C)o1.Cc1cc(C(=O)O)c(C)s1.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)O)cc12.Cc1cnc(C)c(C(=O)O)c1.Cc1cnc(C)c(C(=O)O)n1.Cc1nc(C(=O)O)c(C)s1.Cc1nc(C)nc(C(=O)O)n1
• InChI: InChI=1S/C16H14O2.C15H12O3.C9H8N2O2S.C8H9NO2.C7H8N2O2.C7H9NO2.C7H8O3.C7H8O2S.C6H7N3O2.C6H7NO2S/c1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;1-5-3-7(8(10)11)6(2)9-4-5;1-4-3-8-5(2)6(9-4)7(10)11;1-4-3-6(7(9)10)5(2)8-4;2*1-4-3-6(7(8)9)5(2)10-4;1-3-7-4(2)9-5(8-3)6(10)11;1-3-5(6(8)9)7-4(2)10-3/h3-6,8H,7H2,1-2H3,(H,17,18);3-7H,1-2H3,(H,16,17);3H,1-2H3,(H,12,13);3-4H,1-2H3,(H,10,11);3H,1-2H3,(H,10,11);3,8H,1-2H3,(H,9,10);2*3H,1-2H3,(H,8,9);1-2H3,(H,10,11);1-2H3,(H,8,9)
• InChIKey: VSBYWDAIXWLTBI-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 531.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.94
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid (CID 161383978) is 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid.

What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid is Cc1cc(C(=O)O)c(C)[nH]1.Cc1cc(C(=O)O)c(C)c2nsnc12.Cc1cc(C(=O)O)c(C)o1.Cc1cc(C(=O)O)c(C)s1.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)O)cc12.Cc1cnc(C)c(C(=O)O)c1.Cc1cnc(C)c(C(=O)O)n1.Cc1nc(C(=O)O)c(C)s1.Cc1nc(C)nc(C(=O)O)n1.

What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The InChIKey is VSBYWDAIXWLTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C15H12O3.C9H8N2O2S.C8H9NO2.C7H8N2O2.C7H9NO2.C7H8O3.C7H8O2S.C6H7N3O2.C6H7NO2S/c1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;1-5-3-7(8(10)11)6(2)9-4-5;1-4-3-8-5(2)6(9-4)7(10)11;1-4-3-6(7(9)10)5(2)8-4;2*1-4-3-6(7(8)9)5(2)10-4;1-3-7-4(2)9-5(8-3)6(10)11;1-3-5(6(8)9)7-4(2)10-3/h3-6,8H,7H2,1-2H3,(H,17,18);3-7H,1-2H3,(H,16,17);3H,1-2H3,(H,12,13);3-4H,1-2H3,(H,10,11);3H,1-2H3,(H,10,11);3,8H,1-2H3,(H,9,10);2*3H,1-2H3,(H,8,9);1-2H3,(H,10,11);1-2H3,(H,8,9).

What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid has a molecular weight of 1735.94 g/mol, XLogP of 18.30, 10 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,5-dimethylfuran-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;2,5-dimethylpyridine-3-carboxylic acid;2,5-dimethyl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1,3-thiazole-4-carboxylic acid;2,5-dimethylthiophene-3-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 161383978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).