2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate

C72H54ClF6N11O11S7 — CID 158421083

About 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate (PubChem CID 158421083) has the molecular formula C72H54ClF6N11O11S7 and a molecular weight of 1623.20 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 158421083
• Molecular Formula: C72H54ClF6N11O11S7
• Molecular Weight: 1623.20 g/mol
• Exact Mass: 1621.16
• IUPAC Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3ccc4snnc4c3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3ccc4snnc4c3)c2C(=O)OC(C)(C)C)c(F)c1F.O=C(Cl)c1ccc2snnc2c1.O=C(O)c1ccc2snnc2c1
• InChI: InChI=1S/C23H19F2N3O3S2.C19H11F2N3O3S2.C16H17F2NO2S.C7H3ClN2OS.C7H4N2O2S/c1-11-5-7-13(19(25)18(11)24)14-10-32-21(17(14)22(30)31-23(2,3)4)26-20(29)12-6-8-16-15(9-12)27-28-33-16;1-8-2-4-10(16(21)15(8)20)11-7-28-18(14(11)19(26)27)22-17(25)9-3-5-13-12(6-9)23-24-29-13;1-8-5-6-9(13(18)12(8)17)10-7-22-14(19)11(10)15(20)21-16(2,3)4;8-7(11)4-1-2-6-5(3-4)9-10-12-6;10-7(11)4-1-2-6-5(3-4)8-9-12-6/h5-10H,1-4H3,(H,26,29);2-7H,1H3,(H,22,25)(H,26,27);5-7H,19H2,1-4H3;1-3H;1-3H,(H,10,11)
• InChIKey: HAMPGTDCQKGHEK-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 331.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.20
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate (CID 158421083) is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate is Cc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3ccc4snnc4c3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3ccc4snnc4c3)c2C(=O)OC(C)(C)C)c(F)c1F.O=C(Cl)c1ccc2snnc2c1.O=C(O)c1ccc2snnc2c1.

What is the InChIKey of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is HAMPGTDCQKGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S2.C19H11F2N3O3S2.C16H17F2NO2S.C7H3ClN2OS.C7H4N2O2S/c1-11-5-7-13(19(25)18(11)24)14-10-32-21(17(14)22(30)31-23(2,3)4)26-20(29)12-6-8-16-15(9-12)27-28-33-16;1-8-2-4-10(16(21)15(8)20)11-7-28-18(14(11)19(26)27)22-17(25)9-3-5-13-12(6-9)23-24-29-13;1-8-5-6-9(13(18)12(8)17)10-7-22-14(19)11(10)15(20)21-16(2,3)4;8-7(11)4-1-2-6-5(3-4)9-10-12-6;10-7(11)4-1-2-6-5(3-4)8-9-12-6/h5-10H,1-4H3,(H,26,29);2-7H,1H3,(H,22,25)(H,26,27);5-7H,19H2,1-4H3;1-3H;1-3H,(H,10,11).

What are the key properties of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 1623.20 g/mol, XLogP of 19.17, 12 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 158421083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).