C152H128Cl8F12N12O27P8S5 — CID 160610083
[2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 160610083) has the molecular formula C152H128Cl8F12N12O27P8S5 and a molecular weight of 3474.48 g/mol. Its IUPAC name is [2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid.
| Compound Name | [2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid |
|---|---|
| PubChem CID | 160610083 |
| Molecular Formula | C152H128Cl8F12N12O27P8S5 |
| Molecular Weight | 3474.48 g/mol |
| Exact Mass | 3468.28 |
| IUPAC Name | [2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(3-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid;[1-(5-chloro-1-methylindol-3-yl)-2-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid |
| SMILES | CP(=O)(O)C(C(=O)N/C=C/c1cc(F)c(F)c(F)c1)c1csc2ccc(Cl)cc12.CP(=O)(O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.CP(=O)(O)C(C(=O)N/C=C/c1cccc(F)c1)c1csc2ccc(Cl)cc12.Cn1cc(C(C(=O)N/C=C/c2ccc(F)c(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)N/C=C/c2ccc(F)cc2)P(=O)(O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)N/C=C/c2cccc(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Nc1ccc(/C=C/NC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1.O=C(N/C=C/c1ccc(F)c(F)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O |
| InChI | InChI=1S/C20H18ClF2N2O3P.C20H19ClFN2O3P.C19H14ClF3NO3PS.C19H15ClF2NO3PS.C19H17ClFN2O4P.C19H16ClFNO3PS.C18H13ClF2NO4PS.C18H16ClN2O4PS/c1-25-11-15(14-10-13(21)4-6-18(14)25)19(29(2,27)28)20(26)24-8-7-12-3-5-16(22)17(23)9-12;1-24-12-17(16-11-14(21)6-7-18(16)24)19(28(2,26)27)20(25)23-9-8-13-4-3-5-15(22)10-13;1-28(26,27)18(13-9-29-16-3-2-11(20)8-12(13)16)19(25)24-5-4-10-6-14(21)17(23)15(22)7-10;1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11;1-23-11-16(15-10-13(20)4-7-17(15)23)18(28(25,26)27)19(24)22-9-8-12-2-5-14(21)6-3-12;1-26(24,25)18(16-11-27-17-6-5-13(20)10-15(16)17)19(23)22-8-7-12-3-2-4-14(21)9-12;19-11-2-4-16-12(8-11)13(9-28-16)17(27(24,25)26)18(23)22-6-5-10-1-3-14(20)15(21)7-10;19-12-3-6-16-14(9-12)15(10-27-16)17(26(23,24)25)18(22)21-8-7-11-1-4-13(20)5-2-11/h3-11,19H,1-2H3,(H,24,26)(H,27,28);3-12,19H,1-2H3,(H,23,25)(H,26,27);2-9,18H,1H3,(H,24,25)(H,26,27);2-10,18H,1H3,(H,23,24)(H,25,26);2-11,18H,1H3,(H,22,24)(H2,25,26,27);2-11,18H,1H3,(H,22,23)(H,24,25);1-9,17H,(H,22,23)(H2,24,25,26);1-10,17H,20H2,(H,21,22)(H2,23,24,25)/b8-7+;9-8+;5-4+;7-6+;9-8+;8-7+;6-5+;8-7+ |
| InChIKey | RFKAKURTKARDPG-AJOMOLOWSA-N |
| XLogP | 39.18 |
| TPSA | 632.70 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3474.48 |
| LogP ≤ 5 | 39.18 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|