2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid

C102H60Cl3F2N9O17S10 — CID 159136012

About 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid (PubChem CID 159136012) has the molecular formula C102H60Cl3F2N9O17S10 and a molecular weight of 2148.67 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid
• PubChem CID: 159136012
• Molecular Formula: C102H60Cl3F2N9O17S10
• Molecular Weight: 2148.67 g/mol
• Exact Mass: 2145.03
• IUPAC Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid
• SMILES: COc1cccc2cc(-c3csc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2snnc2c1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)cc1
• InChI: InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C21H12N2O3S2.C20H12ClNO3S2.C18H9Cl2N3O3S2/c1-28-15-4-2-3-11-8-16(29-19(11)15)13-9-30-21(18(13)22(26)27)24-20(25)12-5-6-17-14(7-12)23-10-31-17;1-10-2-4-12(20(23)19(10)22)13-8-28-17(18(13)21(26)27)7-15(25)11-3-5-16-14(6-11)24-9-29-16;1-22-14-5-2-12(3-6-14)15-10-27-19(20(15)21(25)26)9-17(24)13-4-7-18-16(8-13)23-11-28-18;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-17-15(7-12)22-10-27-17;19-11-3-1-8(5-12(11)20)10-7-27-17(15(10)18(25)26)21-16(24)9-2-4-14-13(6-9)22-23-28-14/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);2-8,10-11H,9H2,(H,25,26);1-7,9-10H,8H2,(H,24,25);1-7H,(H,21,24)(H,25,26)
• InChIKey: KHMQLGKPEGOQEY-UHFFFAOYSA-N
• XLogP: 28.64
• TPSA: 399.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.67
LogP ≤ 5	28.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid (CID 159136012) is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid is COc1cccc2cc(-c3csc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2snnc2c1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)cc1.

What is the InChIKey of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid?

The InChIKey is KHMQLGKPEGOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C21H12N2O3S2.C20H12ClNO3S2.C18H9Cl2N3O3S2/c1-28-15-4-2-3-11-8-16(29-19(11)15)13-9-30-21(18(13)22(26)27)24-20(25)12-5-6-17-14(7-12)23-10-31-17;1-10-2-4-12(20(23)19(10)22)13-8-28-17(18(13)21(26)27)7-15(25)11-3-5-16-14(6-11)24-9-29-16;1-22-14-5-2-12(3-6-14)15-10-27-19(20(15)21(25)26)9-17(24)13-4-7-18-16(8-13)23-11-28-18;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-17-15(7-12)22-10-27-17;19-11-3-1-8(5-12(11)20)10-7-27-17(15(10)18(25)26)21-16(24)9-2-4-14-13(6-9)22-23-28-14/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);2-8,10-11H,9H2,(H,25,26);1-7,9-10H,8H2,(H,24,25);1-7H,(H,21,24)(H,25,26).

What are the key properties of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid?

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid has a molecular weight of 2148.67 g/mol, XLogP of 28.64, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159136012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).