C164H120Br2Cl8N18O29S9 — CID 157270102
4-benzamido-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 2-(4-bromophenyl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(2,6-dimethoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 157270102) has the molecular formula C164H120Br2Cl8N18O29S9 and a molecular weight of 3538.90 g/mol. Its IUPAC name is 4-benzamido-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 2-(4-bromophenyl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(2,6-dimethoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
| Compound Name | 4-benzamido-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 2-(4-bromophenyl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(2,6-dimethoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid |
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| PubChem CID | 157270102 |
| Molecular Formula | C164H120Br2Cl8N18O29S9 |
| Molecular Weight | 3538.90 g/mol |
| Exact Mass | 3530.18 |
| IUPAC Name | 4-benzamido-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;tert-butyl 2-(4-bromophenyl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylate;4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(2,6-dimethoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)c1c(NC(=O)c2cnccn2)csc1-c1ccc(Br)cc1.COc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c(OC)n1.Cc1ccc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)nn1.Cc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1.Cc1cnc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.Cc1cnc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)nc1.Cc1ncc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccccc1 |
| InChI | InChI=1S/C20H18BrN3O3S.C19H15ClN2O5S.C18H12Cl2N2O3S.4C18H13ClN2O3S.C18H12ClNO3S.C17H11BrN2O3S/c1-20(2,3)27-19(26)16-15(24-18(25)14-10-22-8-9-23-14)11-28-17(16)12-4-6-13(21)7-5-12;1-26-14-8-7-12(18(22-14)27-2)17(23)21-13-9-28-16(15(13)19(24)25)10-3-5-11(20)6-4-10;1-9-2-7-12(16(20)21-9)17(23)22-13-8-26-15(14(13)18(24)25)10-3-5-11(19)6-4-10;1-10-2-7-14(21-20-10)15(22)8-12-9-25-17(16(12)18(23)24)11-3-5-13(19)6-4-11;1-10-20-7-13(8-21-10)15(22)6-12-9-25-17(16(12)18(23)24)11-2-4-14(19)5-3-11;1-10-7-21-14(8-20-10)15(22)6-12-9-25-17(16(12)18(23)24)11-2-4-13(19)5-3-11;1-10-7-20-17(21-8-10)14(22)6-12-9-25-16(15(12)18(23)24)11-2-4-13(19)5-3-11;19-13-8-6-11(7-9-13)16-15(18(22)23)14(10-24-16)20-17(21)12-4-2-1-3-5-12;18-12-5-3-10(4-6-12)15-14(17(22)23)13(9-24-15)20-16(21)11-2-1-7-19-8-11/h4-11H,1-3H3,(H,24,25);3-9H,1-2H3,(H,21,23)(H,24,25);2-8H,1H3,(H,22,23)(H,24,25);2-7,9H,8H2,1H3,(H,23,24);3*2-5,7-9H,6H2,1H3,(H,23,24);1-10H,(H,20,21)(H,22,23);1-9H,(H,20,21)(H,22,23) |
| InChIKey | AYKYEFTUNBWOED-UHFFFAOYSA-N |
| XLogP | 41.69 |
| TPSA | 724.51 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 230 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3538.90 |
| LogP ≤ 5 | 41.69 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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