bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide

C90H53BBr6ClF18N13O13S9 — CID 157411538

About bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide

bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide (PubChem CID 157411538) has the molecular formula C90H53BBr6ClF18N13O13S9 and a molecular weight of 2680.75 g/mol. Its IUPAC name is bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide
• PubChem CID: 157411538
• Molecular Formula: C90H53BBr6ClF18N13O13S9
• Molecular Weight: 2680.75 g/mol
• Exact Mass: 2672.60
• IUPAC Name: bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide
• SMILES: CC(=O)N(C(=O)c1c(F)cc(F)cc1F)c1ccc(Br)s1.CC(=O)N(C(=O)c1c(F)cc(F)cc1F)c1ccc(Br)s1.CC(=O)Nc1ccc(Br)s1.Cn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cc(F)cc2F)s1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Cl)c1c(F)cc(F)cc1F.O=C(Nc1ccc(Br)s1)c1c(F)cc(F)cc1F.O=C(Nc1ccc(Br)s1)c1c(F)cc(F)cc1F.O=[N+]([O-])c1ccc(Br)s1
• InChI: InChI=1S/C18H11F3N4OS2.2C13H7BrF3NO2S.2C11H5BrF3NOS.C7H8BN3O2S.C7H2ClF3O.C6H6BrNOS.C4H2BrNO2S/c1-25-13(8-12(24-25)18-22-4-5-27-18)14-2-3-15(28-14)23-17(26)16-10(20)6-9(19)7-11(16)21;2*1-6(19)18(11-3-2-10(14)21-11)13(20)12-8(16)4-7(15)5-9(12)17;2*12-8-1-2-9(18-8)16-11(17)10-6(14)3-5(13)4-7(10)15;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7;8-7(12)6-4(10)1-3(9)2-5(6)11;1-4(9)8-6-3-2-5(7)10-6;5-3-1-2-4(9-3)6(7)8/h2-8H,1H3,(H,23,26);2*2-5H,1H3;2*1-4H,(H,16,17);2-4,12-13H,1H3;1-2H;2-3H,1H3,(H,8,9);1-2H
• InChIKey: BOIPFVAWNBKSBP-UHFFFAOYSA-N
• XLogP: 28.14
• TPSA: 353.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2680.75
LogP ≤ 5	28.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide?

The IUPAC name of bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide (CID 157411538) is bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide.

What is the SMILES notation for bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide?

The canonical SMILES for bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide is CC(=O)N(C(=O)c1c(F)cc(F)cc1F)c1ccc(Br)s1.CC(=O)N(C(=O)c1c(F)cc(F)cc1F)c1ccc(Br)s1.CC(=O)Nc1ccc(Br)s1.Cn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cc(F)cc2F)s1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Cl)c1c(F)cc(F)cc1F.O=C(Nc1ccc(Br)s1)c1c(F)cc(F)cc1F.O=C(Nc1ccc(Br)s1)c1c(F)cc(F)cc1F.O=[N+]([O-])c1ccc(Br)s1.

What is the InChIKey of bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide?

The InChIKey is BOIPFVAWNBKSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4OS2.2C13H7BrF3NO2S.2C11H5BrF3NOS.C7H8BN3O2S.C7H2ClF3O.C6H6BrNOS.C4H2BrNO2S/c1-25-13(8-12(24-25)18-22-4-5-27-18)14-2-3-15(28-14)23-17(26)16-10(20)6-9(19)7-11(16)21;2*1-6(19)18(11-3-2-10(14)21-11)13(20)12-8(16)4-7(15)5-9(12)17;2*12-8-1-2-9(18-8)16-11(17)10-6(14)3-5(13)4-7(10)15;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7;8-7(12)6-4(10)1-3(9)2-5(6)11;1-4(9)8-6-3-2-5(7)10-6;5-3-1-2-4(9-3)6(7)8/h2-8H,1H3,(H,23,26);2*2-5H,1H3;2*1-4H,(H,16,17);2-4,12-13H,1H3;1-2H;2-3H,1H3,(H,8,9);1-2H.

What are the key properties of bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide?

bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide has a molecular weight of 2680.75 g/mol, XLogP of 28.14, 17 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-acetyl-N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);2-bromo-5-nitrothiophene;N-(5-bromothiophen-2-yl)acetamide;bis(N-(5-bromothiophen-2-yl)-2,4,6-trifluorobenzamide);[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;2,4,6-trifluorobenzoyl chloride;2,4,6-trifluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 157411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).