4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
C105H77Br5Cl3N15O19S8 — CID 158418903
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.Cc1ncsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1Cl.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)(C)C)c1Cl.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C21H13BrN2O4S.C20H19BrClN3O3S.C16H11BrClN3O3S.C16H12BrN3O3S.C16H11BrN2O3S2.C16H11ClN2O3S2/c22-14-8-6-12(7-9-14)15-11-29-20(18(15)21(26)27)23-19(25)16-10-17(28-24-16)13-4-2-1-3-5-13;1-20(2,3)28-19(27)15-14(11-5-7-12(21)8-6-11)10-29-18(15)24-17(26)13-9-23-25(4)16(13)22;1-21-13(18)10(6-19-21)14(22)20-15-12(16(23)24)11(7-25-15)8-2-4-9(17)5-3-8;1-20-6-12(18-8-20)14(21)19-15-13(16(22)23)11(7-24-15)9-2-4-10(17)5-3-9;1-8-13(24-7-18-8)14(20)19-15-12(16(21)22)11(6-23-15)9-2-4-10(17)5-3-9;1-8-6-18-24-13(8)14(20)19-15-12(16(21)22)11(7-23-15)9-2-4-10(17)5-3-9/h1-11H,(H,23,25)(H,26,27);5-10H,1-4H3,(H,24,26);2-7H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,19,21)(H,22,23);2*2-7H,1H3,(H,19,20)(H,21,22)
InChIKeyHAGACGQTCZIQKO-UHFFFAOYSA-N
MW2615.27 g/mol
LogP29.61
Rot. Bonds25
About 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 158418903) has the molecular formula C105H77Br5Cl3N15O19S8 and a molecular weight of 2615.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid |
|---|---|
| PubChem CID | 158418903 |
| Molecular Formula | C105H77Br5Cl3N15O19S8 |
| Molecular Weight | 2615.27 g/mol |
| Exact Mass | 2606.83 |
| IUPAC Name | 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid |
| SMILES | Cc1cnsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.Cc1ncsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1Cl.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)(C)C)c1Cl.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cc(-c2ccccc2)on1 |
| InChI | InChI=1S/C21H13BrN2O4S.C20H19BrClN3O3S.C16H11BrClN3O3S.C16H12BrN3O3S.C16H11BrN2O3S2.C16H11ClN2O3S2/c22-14-8-6-12(7-9-14)15-11-29-20(18(15)21(26)27)23-19(25)16-10-17(28-24-16)13-4-2-1-3-5-13;1-20(2,3)28-19(27)15-14(11-5-7-12(21)8-6-11)10-29-18(15)24-17(26)13-9-23-25(4)16(13)22;1-21-13(18)10(6-19-21)14(22)20-15-12(16(23)24)11(7-25-15)8-2-4-9(17)5-3-8;1-20-6-12(18-8-20)14(21)19-15-13(16(22)23)11(7-24-15)9-2-4-10(17)5-3-9;1-8-13(24-7-18-8)14(20)19-15-12(16(21)22)11(6-23-15)9-2-4-10(17)5-3-9;1-8-6-18-24-13(8)14(20)19-15-12(16(21)22)11(7-23-15)9-2-4-10(17)5-3-9/h1-11H,(H,23,25)(H,26,27);5-10H,1-4H3,(H,24,26);2-7H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,19,21)(H,22,23);2*2-7H,1H3,(H,19,20)(H,21,22) |
| InChIKey | HAGACGQTCZIQKO-UHFFFAOYSA-N |
| XLogP | 29.61 |
| TPSA | 492.67 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2615.27 |
| LogP ≤ 5 | 29.61 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 158418903) is 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cnsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.Cc1ncsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1Cl.Cn1ncc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)(C)C)c1Cl.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cc(-c2ccccc2)on1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is HAGACGQTCZIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O4S.C20H19BrClN3O3S.C16H11BrClN3O3S.C16H12BrN3O3S.C16H11BrN2O3S2.C16H11ClN2O3S2/c22-14-8-6-12(7-9-14)15-11-29-20(18(15)21(26)27)23-19(25)16-10-17(28-24-16)13-4-2-1-3-5-13;1-20(2,3)28-19(27)15-14(11-5-7-12(21)8-6-11)10-29-18(15)24-17(26)13-9-23-25(4)16(13)22;1-21-13(18)10(6-19-21)14(22)20-15-12(16(23)24)11(7-25-15)8-2-4-9(17)5-3-8;1-20-6-12(18-8-20)14(21)19-15-13(16(22)23)11(7-24-15)9-2-4-10(17)5-3-9;1-8-13(24-7-18-8)14(20)19-15-12(16(21)22)11(6-23-15)9-2-4-10(17)5-3-9;1-8-6-18-24-13(8)14(20)19-15-12(16(21)22)11(7-23-15)9-2-4-10(17)5-3-9/h1-11H,(H,23,25)(H,26,27);5-10H,1-4H3,(H,24,26);2-7H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,19,21)(H,22,23);2*2-7H,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2615.27 g/mol, XLogP of 29.61, 25 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylic acid;tert-butyl 4-(4-bromophenyl)-2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158418903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158418903 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.