2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid

C169H109BrCl6N18O24S8 — CID 159161758

About 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid

2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 159161758) has the molecular formula C169H109BrCl6N18O24S8 and a molecular weight of 3324.99 g/mol. Its IUPAC name is 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 159161758
• Molecular Formula: C169H109BrCl6N18O24S8
• Molecular Weight: 3324.99 g/mol
• Exact Mass: 3318.29
• IUPAC Name: 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3ccc4ccccc4n3)c2C(=O)O)cc1.Cc1cccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnc2ccccc2n1
• InChI: InChI=1S/2C22H15ClN2O3S.C22H16N2O3S.3C21H13ClN2O3S.C20H12BrN3O3S.C20H12ClN3O3S/c1-12-3-2-4-16-21(12)24-10-17(25-16)18(26)9-19-20(22(27)28)15(11-29-19)13-5-7-14(23)8-6-13;1-12-3-2-4-16-21(12)25-17(10-24-16)18(26)9-19-20(22(27)28)15(11-29-19)13-5-7-14(23)8-6-13;1-13-6-8-14(9-7-13)16-12-28-21(19(16)22(26)27)24-20(25)18-11-10-15-4-2-3-5-17(15)23-18;22-13-7-5-12(6-8-13)14-11-28-19(20(14)21(26)27)9-18(25)17-10-23-15-3-1-2-4-16(15)24-17;22-14-7-5-12(6-8-14)15-11-28-18(19(15)21(26)27)9-17(25)20-23-10-13-3-1-2-4-16(13)24-20;22-14-7-5-12(6-8-14)15-11-28-19(20(15)21(26)27)10-18(25)17-9-13-3-1-2-4-16(13)23-24-17;21-12-7-5-11(6-8-12)13-10-28-19(17(13)20(26)27)24-18(25)16-9-22-14-3-1-2-4-15(14)23-16;21-12-7-5-11(6-8-12)13-10-28-17(18(13)20(26)27)9-16(25)19-22-14-3-1-2-4-15(14)23-24-19/h2*2-8,10-11H,9H2,1H3,(H,27,28);2-12H,1H3,(H,24,25)(H,26,27);2*1-8,10-11H,9H2,(H,26,27);1-9,11H,10H2,(H,26,27);1-10H,(H,24,25)(H,26,27);1-8,10H,9H2,(H,26,27)
• InChIKey: KKOPRYZWYOREAN-UHFFFAOYSA-N
• XLogP: 41.12
• TPSA: 665.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3324.99
LogP ≤ 5	41.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid (CID 159161758) is 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3ccc4ccccc4n3)c2C(=O)O)cc1.Cc1cccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnc2ccccc2n1.

What is the InChIKey of 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is KKOPRYZWYOREAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15ClN2O3S.C22H16N2O3S.3C21H13ClN2O3S.C20H12BrN3O3S.C20H12ClN3O3S/c1-12-3-2-4-16-21(12)24-10-17(25-16)18(26)9-19-20(22(27)28)15(11-29-19)13-5-7-14(23)8-6-13;1-12-3-2-4-16-21(12)25-17(10-24-16)18(26)9-19-20(22(27)28)15(11-29-19)13-5-7-14(23)8-6-13;1-13-6-8-14(9-7-13)16-12-28-21(19(16)22(26)27)24-20(25)18-11-10-15-4-2-3-5-17(15)23-18;22-13-7-5-12(6-8-13)14-11-28-19(20(14)21(26)27)9-18(25)17-10-23-15-3-1-2-4-16(15)24-17;22-14-7-5-12(6-8-14)15-11-28-18(19(15)21(26)27)9-17(25)20-23-10-13-3-1-2-4-16(13)24-20;22-14-7-5-12(6-8-14)15-11-28-19(20(15)21(26)27)10-18(25)17-9-13-3-1-2-4-16(13)23-24-17;21-12-7-5-11(6-8-12)13-10-28-19(17(13)20(26)27)24-18(25)16-9-22-14-3-1-2-4-15(14)23-16;21-12-7-5-11(6-8-12)13-10-28-17(18(13)20(26)27)9-16(25)19-22-14-3-1-2-4-15(14)23-24-19/h2*2-8,10-11H,9H2,1H3,(H,27,28);2-12H,1H3,(H,24,25)(H,26,27);2*1-8,10-11H,9H2,(H,26,27);1-9,11H,10H2,(H,26,27);1-10H,(H,24,25)(H,26,27);1-8,10H,9H2,(H,26,27).

What are the key properties of 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid?

2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 3324.99 g/mol, XLogP of 41.12, 38 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,2,4-benzotriazin-3-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-cinnolin-3-yl-2-oxoethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(8-methylquinoxalin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinazolin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 159161758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).