[(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid

C104H108Cl3F4NO22P4S3 — CID 160589416

About [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid

[(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid (PubChem CID 160589416) has the molecular formula C104H108Cl3F4NO22P4S3 and a molecular weight of 2126.44 g/mol. Its IUPAC name is [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid.

Molecular Properties

• Compound Name: [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid
• PubChem CID: 160589416
• Molecular Formula: C104H108Cl3F4NO22P4S3
• Molecular Weight: 2126.44 g/mol
• Exact Mass: 2123.45
• IUPAC Name: [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid
• SMILES: CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)C/C=C/c1ccccc1)c1cccc2ccccc12.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C(=O)C/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.CC(C)(C)C(=O)OCOP(C)(=O)C(C(=O)C/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.CP(=O)(O)C(C(=O)C/C=C/c1cccc(N)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C31H34ClF2O8PS.C27H29O6P.C26H26ClF2O5PS.C20H19ClNO3PS/c1-30(2,3)28(36)39-17-41-43(38,42-18-40-29(37)31(4,5)6)27(22-16-44-26-13-11-20(32)15-21(22)26)25(35)9-7-8-19-10-12-23(33)24(34)14-19;1-27(2,3)26(29)32-19-33-34(30,31)25(23-17-10-15-21-14-7-8-16-22(21)23)24(28)18-9-13-20-11-5-4-6-12-20;1-26(2,3)25(31)33-15-34-35(4,32)24(19-14-36-23-11-9-17(27)13-18(19)23)22(30)7-5-6-16-8-10-20(28)21(29)12-16;1-26(24,25)20(17-12-27-19-9-8-14(21)11-16(17)19)18(23)7-3-5-13-4-2-6-15(22)10-13/h7-8,10-16,27H,9,17-18H2,1-6H3;4-17,25H,18-19H2,1-3H3,(H,30,31);5-6,8-14,24H,7,15H2,1-4H3;2-6,8-12,20H,7,22H2,1H3,(H,24,25)/b8-7+;13-9+;6-5+;5-3+
• InChIKey: RCUSIJXDFLLMEA-QGRYMLDASA-N
• XLogP: 28.94
• TPSA: 345.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.44
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid?

The IUPAC name of [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid (CID 160589416) is [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid.

What is the SMILES notation for [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid?

The canonical SMILES for [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)C/C=C/c1ccccc1)c1cccc2ccccc12.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C(=O)C/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.CC(C)(C)C(=O)OCOP(C)(=O)C(C(=O)C/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.CP(=O)(O)C(C(=O)C/C=C/c1cccc(N)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid?

The InChIKey is RCUSIJXDFLLMEA-QGRYMLDASA-N. The full InChI is InChI=1S/C31H34ClF2O8PS.C27H29O6P.C26H26ClF2O5PS.C20H19ClNO3PS/c1-30(2,3)28(36)39-17-41-43(38,42-18-40-29(37)31(4,5)6)27(22-16-44-26-13-11-20(32)15-21(22)26)25(35)9-7-8-19-10-12-23(33)24(34)14-19;1-27(2,3)26(29)32-19-33-34(30,31)25(23-17-10-15-21-14-7-8-16-22(21)23)24(28)18-9-13-20-11-5-4-6-12-20;1-26(2,3)25(31)33-15-34-35(4,32)24(19-14-36-23-11-9-17(27)13-18(19)23)22(30)7-5-6-16-8-10-20(28)21(29)12-16;1-26(24,25)20(17-12-27-19-9-8-14(21)11-16(17)19)18(23)7-3-5-13-4-2-6-15(22)10-13/h7-8,10-16,27H,9,17-18H2,1-6H3;4-17,25H,18-19H2,1-3H3,(H,30,31);5-6,8-14,24H,7,15H2,1-4H3;2-6,8-12,20H,7,22H2,1H3,(H,24,25)/b8-7+;13-9+;6-5+;5-3+.

What are the key properties of [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid?

[(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid has a molecular weight of 2126.44 g/mol, XLogP of 28.94, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid is sourced from PubChem (CID 160589416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).