2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
C76H54Cl2F2N10O12S8 — CID 123195373
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3cc4c(C)nn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2scc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3csc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1
InChIInChI=1S/C21H16ClNO3S2.C20H17N3O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2/c1-11-9-23(2)20-15(11)8-17(28-20)16(24)7-13-10-27-19(18(13)21(25)26)12-3-5-14(22)6-4-12;1-10-4-6-12(7-5-10)17-16(20(25)26)14(9-27-17)21-18(24)15-8-13-11(2)22-23(3)19(13)28-15;1-8-2-3-9(14(20)13(8)19)15-12(17(25)26)11(7-28-15)21-16(24)10-6-23-4-5-27-18(23)22-10;18-10-3-1-9(2-4-10)14-13(16(23)24)12(8-26-14)19-15(22)11-7-21-5-6-25-17(21)20-11/h3-6,8-10H,7H2,1-2H3,(H,25,26);4-9H,1-3H3,(H,21,24)(H,25,26);2-7H,1H3,(H,21,24)(H,25,26);1-8H,(H,19,22)(H,23,24)
InChIKeyAUKMNGVNWVBZMS-UHFFFAOYSA-N
MW1664.76 g/mol
LogP20.37
Rot. Bonds17
About 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 123195373) has the molecular formula C76H54Cl2F2N10O12S8 and a molecular weight of 1664.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid |
|---|---|
| PubChem CID | 123195373 |
| Molecular Formula | C76H54Cl2F2N10O12S8 |
| Molecular Weight | 1664.76 g/mol |
| Exact Mass | 1662.10 |
| IUPAC Name | 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid |
| SMILES | Cc1ccc(-c2scc(NC(=O)c3cc4c(C)nn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2scc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3csc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1 |
| InChI | InChI=1S/C21H16ClNO3S2.C20H17N3O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2/c1-11-9-23(2)20-15(11)8-17(28-20)16(24)7-13-10-27-19(18(13)21(25)26)12-3-5-14(22)6-4-12;1-10-4-6-12(7-5-10)17-16(20(25)26)14(9-27-17)21-18(24)15-8-13-11(2)22-23(3)19(13)28-15;1-8-2-3-9(14(20)13(8)19)15-12(17(25)26)11(7-28-15)21-16(24)10-6-23-4-5-27-18(23)22-10;18-10-3-1-9(2-4-10)14-13(16(23)24)12(8-26-14)19-15(22)11-7-21-5-6-25-17(21)20-11/h3-6,8-10H,7H2,1-2H3,(H,25,26);4-9H,1-3H3,(H,21,24)(H,25,26);2-7H,1H3,(H,21,24)(H,25,26);1-8H,(H,19,22)(H,23,24) |
| InChIKey | AUKMNGVNWVBZMS-UHFFFAOYSA-N |
| XLogP | 20.37 |
| TPSA | 310.92 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.76 |
| LogP ≤ 5 | 20.37 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (CID 123195373) is 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3cc4c(C)nn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2scc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3csc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is AUKMNGVNWVBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S2.C20H17N3O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2/c1-11-9-23(2)20-15(11)8-17(28-20)16(24)7-13-10-27-19(18(13)21(25)26)12-3-5-14(22)6-4-12;1-10-4-6-12(7-5-10)17-16(20(25)26)14(9-27-17)21-18(24)15-8-13-11(2)22-23(3)19(13)28-15;1-8-2-3-9(14(20)13(8)19)15-12(17(25)26)11(7-28-15)21-16(24)10-6-23-4-5-27-18(23)22-10;18-10-3-1-9(2-4-10)14-13(16(23)24)12(8-26-14)19-15(22)11-7-21-5-6-25-17(21)20-11/h3-6,8-10H,7H2,1-2H3,(H,25,26);4-9H,1-3H3,(H,21,24)(H,25,26);2-7H,1H3,(H,21,24)(H,25,26);1-8H,(H,19,22)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 1664.76 g/mol, XLogP of 20.37, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 123195373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123195373 — identifiers, structure, computed properties (public domain)
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