[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid

C20H18ClO4PS — CID 58062106

IUPAC[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)C/C=C/c1ccccc1O)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClO4PS/c1-26(24,25)20(16-12-27-19-10-9-14(21)11-15(16)19)18(23)8-4-6-13-5-2-3-7-17(13)22/h2-7,9-12,20,22H,8H2,1H3,(H,24,25)/b6-4+
InChIKeyGVUFUNUBURFQLZ-GQCTYLIASA-N
MW420.85 g/mol
LogP5.87
Rot. Bonds6

About [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid

[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid (PubChem CID 58062106) has the molecular formula C20H18ClO4PS and a molecular weight of 420.85 g/mol. Its IUPAC name is [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid.

Molecular Properties

Compound Name[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid
PubChem CID58062106
Molecular FormulaC20H18ClO4PS
Molecular Weight420.85 g/mol
Exact Mass420.04
IUPAC Name[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)C/C=C/c1ccccc1O)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClO4PS/c1-26(24,25)20(16-12-27-19-10-9-14(21)11-15(16)19)18(23)8-4-6-13-5-2-3-7-17(13)22/h2-7,9-12,20,22H,8H2,1H3,(H,24,25)/b6-4+
InChIKeyGVUFUNUBURFQLZ-GQCTYLIASA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
CID 70335767
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 68923017
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2-methylphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68923022
[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11190913
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68926940
(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one
CID 58062097
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(5-chloro-2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 25265375
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729113
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423
[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11200972

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid?
The IUPAC name of [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid (CID 58062106) is [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid.
What is the SMILES notation for [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid?
The canonical SMILES for [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)C/C=C/c1ccccc1O)c1csc2ccc(Cl)cc12.
What is the InChIKey of [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid?
The InChIKey is GVUFUNUBURFQLZ-GQCTYLIASA-N. The full InChI is InChI=1S/C20H18ClO4PS/c1-26(24,25)20(16-12-27-19-10-9-14(21)11-15(16)19)18(23)8-4-6-13-5-2-3-7-17(13)22/h2-7,9-12,20,22H,8H2,1H3,(H,24,25)/b6-4+.
What are the key properties of [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid?
[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid has a molecular weight of 420.85 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid is sourced from PubChem (CID 58062106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).