[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid

C120H106Cl6F6N4O21P6S3 — CID 157121573

IUPAC[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid
SMILESCP(=O)(O)C(C(=O)C/C=C/c1ccccc1)c1csc2ccc(Cl)cc12.Cn1cc(C(C(=O)C/C=C/c2ccc(F)c(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2ccc(F)cc2)P(=O)(O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2cccc(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Nc1ccc(/C=C/CC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1.O=C(C/C=C/c1ccc(F)c(F)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C21H19ClF2NO3P.C21H20ClFNO3P.C20H18ClFNO4P.C20H18ClO3PS.C19H14ClF2O4PS.C19H17ClNO4PS/c1-25-12-16(15-11-14(22)7-9-19(15)25)21(29(2,27)28)20(26)5-3-4-13-6-8-17(23)18(24)10-13;1-24-13-18(17-12-15(22)9-10-19(17)24)21(28(2,26)27)20(25)8-4-6-14-5-3-7-16(23)11-14;1-23-12-17(16-11-14(21)7-10-18(16)23)20(28(25,26)27)19(24)4-2-3-13-5-8-15(22)9-6-13;1-25(23,24)20(17-13-26-19-11-10-15(21)12-16(17)19)18(22)9-5-8-14-6-3-2-4-7-14;20-12-5-7-18-13(9-12)14(10-28-18)19(27(24,25)26)17(23)3-1-2-11-4-6-15(21)16(22)8-11;20-13-6-9-18-15(10-13)16(11-27-18)19(26(23,24)25)17(22)3-1-2-12-4-7-14(21)8-5-12/h3-4,6-12,21H,5H2,1-2H3,(H,27,28);3-7,9-13,21H,8H2,1-2H3,(H,26,27);2-3,5-12,20H,4H2,1H3,(H2,25,26,27);2-8,10-13,20H,9H2,1H3,(H,23,24);1-2,4-10,19H,3H2,(H2,24,25,26);1-2,4-11,19H,3,21H2,(H2,23,24,25)/b4-3+;6-4+;3-2+;8-5+;2*2-1+
InChIKeyAIANHEOVYSEEEH-AKQZDIOQSA-N
MW2548.93 g/mol
LogP33.09
Rot. Bonds36

About [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid

[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid (PubChem CID 157121573) has the molecular formula C120H106Cl6F6N4O21P6S3 and a molecular weight of 2548.93 g/mol. Its IUPAC name is [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid
PubChem CID157121573
Molecular FormulaC120H106Cl6F6N4O21P6S3
Molecular Weight2548.93 g/mol
Exact Mass2544.30
IUPAC Name[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid
SMILESCP(=O)(O)C(C(=O)C/C=C/c1ccccc1)c1csc2ccc(Cl)cc12.Cn1cc(C(C(=O)C/C=C/c2ccc(F)c(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2ccc(F)cc2)P(=O)(O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2cccc(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Nc1ccc(/C=C/CC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1.O=C(C/C=C/c1ccc(F)c(F)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C21H19ClF2NO3P.C21H20ClFNO3P.C20H18ClFNO4P.C20H18ClO3PS.C19H14ClF2O4PS.C19H17ClNO4PS/c1-25-12-16(15-11-14(22)7-9-19(15)25)21(29(2,27)28)20(26)5-3-4-13-6-8-17(23)18(24)10-13;1-24-13-18(17-12-15(22)9-10-19(17)24)21(28(2,26)27)20(25)8-4-6-14-5-3-7-16(23)11-14;1-23-12-17(16-11-14(21)7-10-18(16)23)20(28(25,26)27)19(24)4-2-3-13-5-8-15(22)9-6-13;1-25(23,24)20(17-13-26-19-11-10-15(21)12-16(17)19)18(22)9-5-8-14-6-3-2-4-7-14;20-12-5-7-18-13(9-12)14(10-28-18)19(27(24,25)26)17(23)3-1-2-11-4-6-15(21)16(22)8-11;20-13-6-9-18-15(10-13)16(11-27-18)19(26(23,24)25)17(22)3-1-2-12-4-7-14(21)8-5-12/h3-4,6-12,21H,5H2,1-2H3,(H,27,28);3-7,9-13,21H,8H2,1-2H3,(H,26,27);2-3,5-12,20H,4H2,1H3,(H2,25,26,27);2-8,10-13,20H,9H2,1H3,(H,23,24);1-2,4-10,19H,3H2,(H2,24,25,26);1-2,4-11,19H,3,21H2,(H2,23,24,25)/b4-3+;6-4+;3-2+;8-5+;2*2-1+
InChIKeyAIANHEOVYSEEEH-AKQZDIOQSA-N
XLogP33.09
TPSA427.72 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002548.93
LogP ≤ 533.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid?
The IUPAC name of [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid (CID 157121573) is [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid.
What is the SMILES notation for [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid?
The canonical SMILES for [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid is CP(=O)(O)C(C(=O)C/C=C/c1ccccc1)c1csc2ccc(Cl)cc12.Cn1cc(C(C(=O)C/C=C/c2ccc(F)c(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2ccc(F)cc2)P(=O)(O)O)c2cc(Cl)ccc21.Cn1cc(C(C(=O)C/C=C/c2cccc(F)c2)P(C)(=O)O)c2cc(Cl)ccc21.Nc1ccc(/C=C/CC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1.O=C(C/C=C/c1ccc(F)c(F)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O.
What is the InChIKey of [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid?
The InChIKey is AIANHEOVYSEEEH-AKQZDIOQSA-N. The full InChI is InChI=1S/C21H19ClF2NO3P.C21H20ClFNO3P.C20H18ClFNO4P.C20H18ClO3PS.C19H14ClF2O4PS.C19H17ClNO4PS/c1-25-12-16(15-11-14(22)7-9-19(15)25)21(29(2,27)28)20(26)5-3-4-13-6-8-17(23)18(24)10-13;1-24-13-18(17-12-15(22)9-10-19(17)24)21(28(2,26)27)20(25)8-4-6-14-5-3-7-16(23)11-14;1-23-12-17(16-11-14(21)7-10-18(16)23)20(28(25,26)27)19(24)4-2-3-13-5-8-15(22)9-6-13;1-25(23,24)20(17-13-26-19-11-10-15(21)12-16(17)19)18(22)9-5-8-14-6-3-2-4-7-14;20-12-5-7-18-13(9-12)14(10-28-18)19(27(24,25)26)17(23)3-1-2-11-4-6-15(21)16(22)8-11;20-13-6-9-18-15(10-13)16(11-27-18)19(26(23,24)25)17(22)3-1-2-12-4-7-14(21)8-5-12/h3-4,6-12,21H,5H2,1-2H3,(H,27,28);3-7,9-13,21H,8H2,1-2H3,(H,26,27);2-3,5-12,20H,4H2,1H3,(H2,25,26,27);2-8,10-13,20H,9H2,1H3,(H,23,24);1-2,4-10,19H,3H2,(H2,24,25,26);1-2,4-11,19H,3,21H2,(H2,23,24,25)/b4-3+;6-4+;3-2+;8-5+;2*2-1+.
What are the key properties of [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid?
[(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid has a molecular weight of 2548.93 g/mol, XLogP of 33.09, 36 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(4-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]phosphonic acid;[(E)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-5-phenylpent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(3-fluorophenyl)-2-oxopent-4-enyl]-methylphosphinic acid;[(E)-1-(5-chloro-1-methylindol-3-yl)-5-(4-fluorophenyl)-2-oxopent-4-enyl]phosphonic acid is sourced from PubChem (CID 157121573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).