2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid

C37H25BrF2N6O6S4 — CID 159703852

About 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 159703852) has the molecular formula C37H25BrF2N6O6S4 and a molecular weight of 895.81 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 159703852
• Molecular Formula: C37H25BrF2N6O6S4
• Molecular Weight: 895.81 g/mol
• Exact Mass: 893.99
• IUPAC Name: 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2scc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1nn(C)c2sc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)cc12
• InChI: InChI=1S/C19H14BrN3O3S2.C18H11F2N3O3S2/c1-9-12-7-14(28-18(12)23(2)22-9)17(24)21-13-8-27-16(15(13)19(25)26)10-3-5-11(20)6-4-10;1-8-2-3-9(14(20)13(8)19)15-12(17(25)26)11(7-28-15)21-16(24)10-6-23-4-5-27-18(23)22-10/h3-8H,1-2H3,(H,21,24)(H,25,26);2-7H,1H3,(H,21,24)(H,25,26)
• InChIKey: MXYQTJRCKKHGMZ-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 167.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.81
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid (CID 159703852) is 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1nn(C)c2sc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)cc12.

What is the InChIKey of 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is MXYQTJRCKKHGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3S2.C18H11F2N3O3S2/c1-9-12-7-14(28-18(12)23(2)22-9)17(24)21-13-8-27-16(15(13)19(25)26)10-3-5-11(20)6-4-10;1-8-2-3-9(14(20)13(8)19)15-12(17(25)26)11(7-28-15)21-16(24)10-6-23-4-5-27-18(23)22-10/h3-8H,1-2H3,(H,21,24)(H,25,26);2-7H,1H3,(H,21,24)(H,25,26).

What are the key properties of 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?

2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 895.81 g/mol, XLogP of 10.05, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 159703852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).