C154H127BrCl6F9N11O28P8S6 — CID 159088936
[2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-bromo-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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-(2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic 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-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-fluoro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid (PubChem CID 159088936) has the molecular formula C154H127BrCl6F9N11O28P8S6 and a molecular weight of 3483.56 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-bromo-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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-(2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic 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-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-fluoro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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-bromo-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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-(2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic 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-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-fluoro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid |
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| PubChem CID | 159088936 |
| Molecular Formula | C154H127BrCl6F9N11O28P8S6 |
| Molecular Weight | 3483.56 g/mol |
| Exact Mass | 3477.22 |
| IUPAC Name | [2-[[(E)-2-(4-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid;[1-(5-bromo-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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-(2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic 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-[[(E)-2-(4-fluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid;[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]amino]ethyl]-methylphosphinic acid;[1-(5-fluoro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-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.CP(=O)(O)C(C(=O)N/C=C/c1ccccc1F)c1csc2ccc(Cl)cc12.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(Br)ccc21.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(F)ccc21.Nc1ccc(/C=C/NC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1.O=C(N/C=C/c1ccc(F)cc1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O |
| InChI | InChI=1S/C21H18BrN2O4P.C21H18FN2O4P.C19H14ClF3NO3PS.C19H15ClF2NO3PS.2C19H16ClFNO3PS.C18H14ClFNO4PS.C18H16ClN2O4PS/c2*1-24-12-18(17-11-15(22)7-9-19(17)24)20(29(26,27)28)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;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;1-26(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;1-26(24,25)18(15-11-27-17-7-6-13(20)10-14(15)17)19(23)22-9-8-12-4-2-3-5-16(12)21;2*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/h2*2-12,20H,1H3,(H,23,25)(H2,26,27,28);2-9,18H,1H3,(H,24,25)(H,26,27);2-10,18H,1H3,(H,23,24)(H,25,26);2*2-11,18H,1H3,(H,22,23)(H,24,25);1-10,17H,(H,21,22)(H2,23,24,25);1-10,17H,20H2,(H,21,22)(H2,23,24,25)/b;;5-4+;7-6+;8-7+;9-8+;2*8-7+ |
| InChIKey | KBUQYSBYFANBMR-CUTPGWRKSA-N |
| XLogP | 40.23 |
| TPSA | 648.00 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3483.56 |
| LogP ≤ 5 | 40.23 |
| H-Bond Donors ≤ 5 | 21 |
| 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'} |
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