4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
C126H74ClF12N7O26S6 — CID 158813975
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C22H14F3NO5S.C22H14F3NO4S.C22H13NO5S.C21H12F3NO4S.C20H11F2NO4S.C19H10ClFN2O4S/c1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20;24-16(21-23-15-3-1-2-4-18(15)28-21)10-19-20(22(25)26)14(11-29-19)12-5-6-17-13(9-12)7-8-27-17;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;21-10-5-6-11(13(22)7-10)12-9-28-17(18(12)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h2-8,10H,9H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);1-9,11H,10H2,(H,25,26);1-8,10H,9H2,(H,27,28);1-7,9H,8H2,(H,25,26);1-8H,(H,23,24)(H,25,26)
InChIKeyIVAPOKRVHIUAEU-UHFFFAOYSA-N
MW2557.83 g/mol
LogP33.10
Rot. Bonds30
About 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 158813975) has the molecular formula C126H74ClF12N7O26S6 and a molecular weight of 2557.83 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid |
|---|---|
| PubChem CID | 158813975 |
| Molecular Formula | C126H74ClF12N7O26S6 |
| Molecular Weight | 2557.83 g/mol |
| Exact Mass | 2555.25 |
| IUPAC Name | 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid |
| SMILES | COc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1 |
| InChI | InChI=1S/C22H14F3NO5S.C22H14F3NO4S.C22H13NO5S.C21H12F3NO4S.C20H11F2NO4S.C19H10ClFN2O4S/c1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20;24-16(21-23-15-3-1-2-4-18(15)28-21)10-19-20(22(25)26)14(11-29-19)12-5-6-17-13(9-12)7-8-27-17;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;21-10-5-6-11(13(22)7-10)12-9-28-17(18(12)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h2-8,10H,9H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);1-9,11H,10H2,(H,25,26);1-8,10H,9H2,(H,27,28);1-7,9H,8H2,(H,25,26);1-8H,(H,23,24)(H,25,26) |
| InChIKey | IVAPOKRVHIUAEU-UHFFFAOYSA-N |
| XLogP | 33.10 |
| TPSA | 516.80 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2557.83 |
| LogP ≤ 5 | 33.10 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 158813975) is 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is IVAPOKRVHIUAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO5S.C22H14F3NO4S.C22H13NO5S.C21H12F3NO4S.C20H11F2NO4S.C19H10ClFN2O4S/c1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20;24-16(21-23-15-3-1-2-4-18(15)28-21)10-19-20(22(25)26)14(11-29-19)12-5-6-17-13(9-12)7-8-27-17;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;21-10-5-6-11(13(22)7-10)12-9-28-17(18(12)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h2-8,10H,9H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);1-9,11H,10H2,(H,25,26);1-8,10H,9H2,(H,27,28);1-7,9H,8H2,(H,25,26);1-8H,(H,23,24)(H,25,26).
What are the key properties of 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2557.83 g/mol, XLogP of 33.10, 30 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158813975 — identifiers, structure, computed properties (public domain)
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