4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C91H68Br3Cl3N11O15S5+ — CID 159879473

About 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 159879473) has the molecular formula C91H68Br3Cl3N11O15S5+ and a molecular weight of 2062.01 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 159879473
• Molecular Formula: C91H68Br3Cl3N11O15S5+
• Molecular Weight: 2062.01 g/mol
• Exact Mass: 2056.01
• IUPAC Name: 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cnccn1.C[n+]1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1.Cc1cnc(C(=O)Cc2scc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1
• InChI: InChI=1S/C20H18BrN3O3S.C18H13BrN2O3S.C18H12Cl2N2O3S.C18H13ClN2O3S.C17H11BrN2O3S/c1-20(2,3)27-19(26)16-14(12-4-6-13(21)7-5-12)11-28-18(16)24-17(25)15-10-22-8-9-23-15;1-21-8-2-3-12(9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-4-6-13(19)7-5-11;1-9-2-7-12(15(20)21-9)16(23)22-17-14(18(24)25)13(8-26-17)10-3-5-11(19)6-4-10;1-10-7-21-14(8-20-10)15(22)6-16-17(18(23)24)13(9-25-16)11-2-4-12(19)5-3-11;18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h4-11H,1-3H3,(H,24,25);2-10H,1H3,(H-,20,22,23,24);2-8H,1H3,(H,22,23)(H,24,25);2-5,7-9H,6H2,1H3,(H,23,24);1-9H,(H,20,21)(H,22,23)/p+1
• InChIKey: NTIONBGAUFFWBZ-UHFFFAOYSA-O
• XLogP: 23.32
• TPSA: 390.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.01
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 159879473) is 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cnccn1.C[n+]1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1.Cc1cnc(C(=O)Cc2scc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.

What is the InChIKey of 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The InChIKey is NTIONBGAUFFWBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18BrN3O3S.C18H13BrN2O3S.C18H12Cl2N2O3S.C18H13ClN2O3S.C17H11BrN2O3S/c1-20(2,3)27-19(26)16-14(12-4-6-13(21)7-5-12)11-28-18(16)24-17(25)15-10-22-8-9-23-15;1-21-8-2-3-12(9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-4-6-13(19)7-5-11;1-9-2-7-12(15(20)21-9)16(23)22-17-14(18(24)25)13(8-26-17)10-3-5-11(19)6-4-10;1-10-7-21-14(8-20-10)15(22)6-16-17(18(23)24)13(9-25-16)11-2-4-12(19)5-3-11;18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h4-11H,1-3H3,(H,24,25);2-10H,1H3,(H-,20,22,23,24);2-8H,1H3,(H,22,23)(H,24,25);2-5,7-9H,6H2,1H3,(H,23,24);1-9H,(H,20,21)(H,22,23)/p+1.

What are the key properties of 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 2062.01 g/mol, XLogP of 23.32, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;2-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 159879473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).