Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
C114H75Br4Cl3N14O19S6 — CID 161412788
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnccn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cncnc1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C23H14Cl2N2O4S.C23H15ClN2O3S.2C18H13BrN2O3S.2C16H10BrN3O3S/c24-17-8-6-13(10-18(17)25)16-12-32-22(20(16)23(29)30)27-21(28)14-7-9-19(26-11-14)31-15-4-2-1-3-5-15;24-16-8-6-14(7-9-16)17-13-30-20(21(17)23(28)29)12-19(27)22-25-11-10-18(26-22)15-4-2-1-3-5-15;2*1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11;17-11-3-1-9(2-4-11)12-7-24-15(13(12)16(22)23)20-14(21)10-5-18-8-19-6-10;17-10-3-1-9(2-4-10)11-8-24-15(13(11)16(22)23)20-14(21)12-7-18-5-6-19-12/h1-12H,(H,27,28)(H,29,30);1-11,13H,12H2,(H,28,29);2*2-9H,1H3,(H,21,22)(H,23,24);2*1-8H,(H,20,21)(H,22,23)
InChIKeyVVRULQWXAPXIQK-UHFFFAOYSA-N
MW2563.31 g/mol
LogP30.01
Rot. Bonds28
About Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 161412788) has the molecular formula C114H75Br4Cl3N14O19S6 and a molecular weight of 2563.31 g/mol. Its IUPAC name is bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid |
|---|---|
| PubChem CID | 161412788 |
| Molecular Formula | C114H75Br4Cl3N14O19S6 |
| Molecular Weight | 2563.31 g/mol |
| Exact Mass | 2555.95 |
| IUPAC Name | bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid |
| SMILES | Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnccn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cncnc1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc(Oc2ccccc2)nc1 |
| InChI | InChI=1S/C23H14Cl2N2O4S.C23H15ClN2O3S.2C18H13BrN2O3S.2C16H10BrN3O3S/c24-17-8-6-13(10-18(17)25)16-12-32-22(20(16)23(29)30)27-21(28)14-7-9-19(26-11-14)31-15-4-2-1-3-5-15;24-16-8-6-14(7-9-16)17-13-30-20(21(17)23(28)29)12-19(27)22-25-11-10-18(26-22)15-4-2-1-3-5-15;2*1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11;17-11-3-1-9(2-4-11)12-7-24-15(13(12)16(22)23)20-14(21)10-5-18-8-19-6-10;17-10-3-1-9(2-4-10)11-8-24-15(13(11)16(22)23)20-14(21)12-7-18-5-6-19-12/h1-12H,(H,27,28)(H,29,30);1-11,13H,12H2,(H,28,29);2*2-9H,1H3,(H,21,22)(H,23,24);2*1-8H,(H,20,21)(H,22,23) |
| InChIKey | VVRULQWXAPXIQK-UHFFFAOYSA-N |
| XLogP | 30.01 |
| TPSA | 511.61 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2563.31 |
| LogP ≤ 5 | 30.01 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 161412788) is bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cnccn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cncnc1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is VVRULQWXAPXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O4S.C23H15ClN2O3S.2C18H13BrN2O3S.2C16H10BrN3O3S/c24-17-8-6-13(10-18(17)25)16-12-32-22(20(16)23(29)30)27-21(28)14-7-9-19(26-11-14)31-15-4-2-1-3-5-15;24-16-8-6-14(7-9-16)17-13-30-20(21(17)23(28)29)12-19(27)22-25-11-10-18(26-22)15-4-2-1-3-5-15;2*1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11;17-11-3-1-9(2-4-11)12-7-24-15(13(12)16(22)23)20-14(21)10-5-18-8-19-6-10;17-10-3-1-9(2-4-10)11-8-24-15(13(11)16(22)23)20-14(21)12-7-18-5-6-19-12/h1-12H,(H,27,28)(H,29,30);1-11,13H,12H2,(H,28,29);2*2-9H,1H3,(H,21,22)(H,23,24);2*1-8H,(H,20,21)(H,22,23).
What are the key properties of Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2563.31 g/mol, XLogP of 30.01, 28 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid);4-(4-bromophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid;4-(3,4-dichlorophenyl)-2-[(6-phenoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 161412788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161412788 — identifiers, structure, computed properties (public domain)
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