4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
C94H64Cl3F2N11O15S11 — CID 158547283
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(C)cn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1csc2cnsc12
InChIInChI=1S/C21H16ClNO3S2.C21H18N2O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2.C17H9ClN2O3S3/c1-11-9-23(2)20-14(11)7-17(28-20)16(24)8-18-19(21(25)26)15(10-27-18)12-3-5-13(22)6-4-12;1-11-4-6-13(7-5-11)15-10-27-19(17(15)21(25)26)22-18(24)16-8-14-12(2)9-23(3)20(14)28-16;1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11;18-10-3-1-9(2-4-10)11-8-26-15(13(11)16(23)24)20-14(22)12-7-21-5-6-25-17(21)19-12;18-9-3-1-8(2-4-9)10-6-25-16(13(10)17(22)23)20-15(21)11-7-24-12-5-19-26-14(11)12/h3-7,9-10H,8H2,1-2H3,(H,25,26);4-10H,1-3H3,(H,22,24)(H,25,26);2-7H,1H3,(H,22,24)(H,25,26);1-8H,(H,20,22)(H,23,24);1-7H,(H,20,21)(H,22,23)
InChIKeyHPGVWGWWWVAFQQ-UHFFFAOYSA-N
MW2084.70 g/mol
LogP26.67
Rot. Bonds21
About 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 158547283) has the molecular formula C94H64Cl3F2N11O15S11 and a molecular weight of 2084.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid |
|---|---|
| PubChem CID | 158547283 |
| Molecular Formula | C94H64Cl3F2N11O15S11 |
| Molecular Weight | 2084.70 g/mol |
| Exact Mass | 2081.05 |
| IUPAC Name | 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid |
| SMILES | Cc1ccc(-c2csc(NC(=O)c3cc4c(C)cn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1csc2cnsc12 |
| InChI | InChI=1S/C21H16ClNO3S2.C21H18N2O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2.C17H9ClN2O3S3/c1-11-9-23(2)20-14(11)7-17(28-20)16(24)8-18-19(21(25)26)15(10-27-18)12-3-5-13(22)6-4-12;1-11-4-6-13(7-5-11)15-10-27-19(17(15)21(25)26)22-18(24)16-8-14-12(2)9-23(3)20(14)28-16;1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11;18-10-3-1-9(2-4-10)11-8-26-15(13(11)16(23)24)20-14(22)12-7-21-5-6-25-17(21)19-12;18-9-3-1-8(2-4-9)10-6-25-16(13(10)17(22)23)20-15(21)11-7-24-12-5-19-26-14(11)12/h3-7,9-10H,8H2,1-2H3,(H,25,26);4-10H,1-3H3,(H,22,24)(H,25,26);2-7H,1H3,(H,22,24)(H,25,26);1-8H,(H,20,22)(H,23,24);1-7H,(H,20,21)(H,22,23) |
| InChIKey | HPGVWGWWWVAFQQ-UHFFFAOYSA-N |
| XLogP | 26.67 |
| TPSA | 377.32 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2084.70 |
| LogP ≤ 5 | 26.67 |
| H-Bond Donors ≤ 5 | 9 |
| 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 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (CID 158547283) is 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4c(C)cn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1csc2cnsc12.
What is the InChIKey of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is HPGVWGWWWVAFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S2.C21H18N2O3S2.C18H11F2N3O3S2.C17H10ClN3O3S2.C17H9ClN2O3S3/c1-11-9-23(2)20-14(11)7-17(28-20)16(24)8-18-19(21(25)26)15(10-27-18)12-3-5-13(22)6-4-12;1-11-4-6-13(7-5-11)15-10-27-19(17(15)21(25)26)22-18(24)16-8-14-12(2)9-23(3)20(14)28-16;1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11;18-10-3-1-9(2-4-10)11-8-26-15(13(11)16(23)24)20-14(22)12-7-21-5-6-25-17(21)19-12;18-9-3-1-8(2-4-9)10-6-25-16(13(10)17(22)23)20-15(21)11-7-24-12-5-19-26-14(11)12/h3-7,9-10H,8H2,1-2H3,(H,25,26);4-10H,1-3H3,(H,22,24)(H,25,26);2-7H,1H3,(H,22,24)(H,25,26);1-8H,(H,20,22)(H,23,24);1-7H,(H,20,21)(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 2084.70 g/mol, XLogP of 26.67, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;2-[(4,6-dimethylthieno[2,3-b]pyrrole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 158547283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158547283 — identifiers, structure, computed properties (public domain)
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