C127H127ClF6N16O22S3 — CID 162044797
2-(2-chlorophenyl)-N-[[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]acetamide;N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[2-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide (PubChem CID 162044797) has the molecular formula C127H127ClF6N16O22S3 and a molecular weight of 2475.14 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]acetamide;N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[2-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide.
| Compound Name | 2-(2-chlorophenyl)-N-[[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]acetamide;N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[2-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide |
|---|---|
| PubChem CID | 162044797 |
| Molecular Formula | C127H127ClF6N16O22S3 |
| Molecular Weight | 2475.14 g/mol |
| Exact Mass | 2472.81 |
| IUPAC Name | 2-(2-chlorophenyl)-N-[[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]acetamide;N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;N-[[2-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide |
| SMILES | COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)c(F)c3)ccnc2cc1OCCCN1CCOCC1.COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCC(O)CN1CCOCC1.COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCN1CCOCC1.COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4Cl)cc3F)ccnc2cc1OCCCN1CCOCC1 |
| InChI | InChI=1S/C32H32ClFN4O5S.C32H32F2N4O6S.C32H33FN4O6.C31H30F2N4O5S/c1-40-29-19-23-26(20-30(29)42-14-4-11-38-12-15-41-16-13-38)35-10-9-27(23)43-28-8-7-22(18-25(28)34)36-32(44)37-31(39)17-21-5-2-3-6-24(21)33;1-41-29-16-24-26(17-30(29)43-19-23(39)18-38-10-12-42-13-11-38)35-9-8-27(24)44-28-7-6-22(15-25(28)34)36-32(45)37-31(40)14-20-2-4-21(33)5-3-20;1-40-29-20-24-27(21-30(29)42-15-5-12-37-13-16-41-17-14-37)34-11-10-28(24)43-23-8-9-26(25(33)19-23)35-32(39)36-31(38)18-22-6-3-2-4-7-22;1-39-28-18-23-25(19-29(28)41-15-12-37-10-13-40-14-11-37)34-9-8-26(23)42-27-7-6-22(17-24(27)33)35-31(43)36-30(38)16-20-2-4-21(32)5-3-20/h2-3,5-10,18-20H,4,11-17H2,1H3,(H2,36,37,39,44);2-9,15-17,23,39H,10-14,18-19H2,1H3,(H2,36,37,40,45);2-4,6-11,19-21H,5,12-18H2,1H3,(H2,35,36,38,39);2-9,17-19H,10-16H2,1H3,(H2,35,36,38,43) |
| InChIKey | YXTAPSODEYTSGP-UHFFFAOYSA-N |
| XLogP | 20.67 |
| TPSA | 414.02 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2475.14 |
| LogP ≤ 5 | 20.67 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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