2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid

C134H76Br2Cl3FN18O26S14 — CID 157201673

About 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid

2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid (PubChem CID 157201673) has the molecular formula C134H76Br2Cl3FN18O26S14 and a molecular weight of 3088.28 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
• PubChem CID: 157201673
• Molecular Formula: C134H76Br2Cl3FN18O26S14
• Molecular Weight: 3088.28 g/mol
• Exact Mass: 3081.87
• IUPAC Name: 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
• SMILES: COc1cc(-c2csc(CC(=O)c3ccc4snnc4c3)c2C(=O)O)ccc1Cl.O=C(Cc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2snnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2snnc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2nnsc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2snnc2c1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2nnsc2c1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2nnsc2c1
• InChI: InChI=1S/C20H13ClN2O4S2.2C20H11N3O5S2.C19H11BrN2O3S2.C19H10ClFN2O3S2.C18H10BrN3O3S2.C18H10ClN3O3S2/c1-27-16-7-10(2-4-13(16)21)12-9-28-18(19(12)20(25)26)8-15(24)11-3-5-17-14(6-11)22-23-29-17;24-13-3-1-2-9-7-14(28-17(9)13)11-8-29-19(16(11)20(26)27)21-18(25)10-4-5-15-12(6-10)22-23-30-15;24-13-3-1-2-9-6-14(28-17(9)13)11-8-29-19(16(11)20(26)27)21-18(25)10-4-5-12-15(7-10)30-23-22-12;20-12-4-1-10(2-5-12)13-9-26-17(18(13)19(24)25)8-15(23)11-3-6-16-14(7-11)21-22-27-16;20-12-3-1-9(5-13(12)21)11-8-27-17(18(11)19(25)26)7-15(24)10-2-4-16-14(6-10)22-23-28-16;2*19-11-4-1-9(2-5-11)12-8-26-17(15(12)18(24)25)20-16(23)10-3-6-13-14(7-10)27-22-21-13/h2-7,9H,8H2,1H3,(H,25,26);2*1-8,24H,(H,21,25)(H,26,27);1-7,9H,8H2,(H,24,25);1-6,8H,7H2,(H,25,26);2*1-8H,(H,20,23)(H,24,25)
• InChIKey: AQWFIIVDWKDVGL-UHFFFAOYSA-N
• XLogP: 35.65
• TPSA: 685.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 32
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3088.28
LogP ≤ 5	35.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid (CID 157201673) is 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid is COc1cc(-c2csc(CC(=O)c3ccc4snnc4c3)c2C(=O)O)ccc1Cl.O=C(Cc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2snnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2snnc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2nnsc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2snnc2c1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2nnsc2c1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2nnsc2c1.

What is the InChIKey of 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?

The InChIKey is AQWFIIVDWKDVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2.2C20H11N3O5S2.C19H11BrN2O3S2.C19H10ClFN2O3S2.C18H10BrN3O3S2.C18H10ClN3O3S2/c1-27-16-7-10(2-4-13(16)21)12-9-28-18(19(12)20(25)26)8-15(24)11-3-5-17-14(6-11)22-23-29-17;24-13-3-1-2-9-7-14(28-17(9)13)11-8-29-19(16(11)20(26)27)21-18(25)10-4-5-15-12(6-10)22-23-30-15;24-13-3-1-2-9-6-14(28-17(9)13)11-8-29-19(16(11)20(26)27)21-18(25)10-4-5-12-15(7-10)30-23-22-12;20-12-4-1-10(2-5-12)13-9-26-17(18(13)19(24)25)8-15(23)11-3-6-16-14(7-11)21-22-27-16;20-12-3-1-9(5-13(12)21)11-8-27-17(18(11)19(25)26)7-15(24)10-2-4-16-14(6-10)22-23-28-16;2*19-11-4-1-9(2-5-11)12-8-26-17(15(12)18(24)25)20-16(23)10-3-6-13-14(7-10)27-22-21-13/h2-7,9H,8H2,1H3,(H,25,26);2*1-8,24H,(H,21,25)(H,26,27);1-7,9H,8H2,(H,24,25);1-6,8H,7H2,(H,25,26);2*1-8H,(H,20,23)(H,24,25).

What are the key properties of 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?

2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid has a molecular weight of 3088.28 g/mol, XLogP of 35.65, 32 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,2,3-benzothiadiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 157201673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).