[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

C152H128Cl8F12N12O27P8S5 — CID 160610083

IUPAC[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
SMILESCP(=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
InChIInChI=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+
InChIKeyRFKAKURTKARDPG-AJOMOLOWSA-N
MW3474.48 g/mol
LogP39.18
Rot. Bonds40

About [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

[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.

Molecular Properties

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 CID160610083
Molecular FormulaC152H128Cl8F12N12O27P8S5
Molecular Weight3474.48 g/mol
Exact Mass3468.28
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
SMILESCP(=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
InChIInChI=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+
InChIKeyRFKAKURTKARDPG-AJOMOLOWSA-N
XLogP39.18
TPSA632.70 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003474.48
LogP ≤ 539.18
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 160610083) 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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is 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.
What is the InChIKey of [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?
The InChIKey is RFKAKURTKARDPG-AJOMOLOWSA-N. The full InChI is 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+.
What are the key properties of [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?
[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 has a molecular weight of 3474.48 g/mol, XLogP of 39.18, 40 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).