2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

C141H87BrCl6N22O21S7 — CID 160694630

About 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 160694630) has the molecular formula C141H87BrCl6N22O21S7 and a molecular weight of 2942.47 g/mol. Its IUPAC name is 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 160694630
• Molecular Formula: C141H87BrCl6N22O21S7
• Molecular Weight: 2942.47 g/mol
• Exact Mass: 2936.18
• IUPAC Name: 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
• SMILES: Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nnc2ccccc2n1
• InChI: InChI=1S/2C21H14ClN3O3S.C20H12BrN3O3S.3C20H12ClN3O3S.C19H11ClN4O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;1-11-3-2-4-15-18(11)24-16(9-23-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;2*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;21-13-7-5-11(6-8-13)14-10-28-19(16(14)20(26)27)24-18(25)17-22-9-12-3-1-2-4-15(12)23-17;21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)22-18(25)16-9-12-3-1-2-4-15(12)23-24-16;20-11-7-5-10(6-8-11)12-9-28-18(15(12)19(26)27)22-17(25)16-21-13-3-1-2-4-14(13)23-24-16/h2*2-10H,1H3,(H,25,26)(H,27,28);3*1-10H,(H,24,25)(H,26,27);1-10H,(H,22,25)(H,26,27);1-9H,(H,22,25)(H,26,27)
• InChIKey: RPVMPQZNQYRILB-UHFFFAOYSA-N
• XLogP: 34.86
• TPSA: 658.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2942.47
LogP ≤ 5	34.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 160694630) is 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nnc2ccccc2n1.

What is the InChIKey of 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is RPVMPQZNQYRILB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14ClN3O3S.C20H12BrN3O3S.3C20H12ClN3O3S.C19H11ClN4O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;1-11-3-2-4-15-18(11)24-16(9-23-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;2*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;21-13-7-5-11(6-8-13)14-10-28-19(16(14)20(26)27)24-18(25)17-22-9-12-3-1-2-4-15(12)23-17;21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)22-18(25)16-9-12-3-1-2-4-15(12)23-24-16;20-11-7-5-10(6-8-11)12-9-28-18(15(12)19(26)27)22-17(25)16-21-13-3-1-2-4-14(13)23-24-16/h2*2-10H,1H3,(H,25,26)(H,27,28);3*1-10H,(H,24,25)(H,26,27);1-10H,(H,22,25)(H,26,27);1-9H,(H,22,25)(H,26,27).

What are the key properties of 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?

2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 2942.47 g/mol, XLogP of 34.86, 28 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,4-benzotriazine-3-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 160694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).