[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

C21H21ClNO5PS — CID 68931809

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCOc1cc(C=CNC(=O)C(c2csc3ccc(Cl)cc23)P(C)(=O)O)cc(OC)c1
InChIInChI=1S/C21H21ClNO5PS/c1-27-15-8-13(9-16(11-15)28-2)6-7-23-21(24)20(29(3,25)26)18-12-30-19-5-4-14(22)10-17(18)19/h4-12,20H,1-3H3,(H,23,24)(H,25,26)
InChIKeyVTFBNIPFDXXYJK-UHFFFAOYSA-N
MW465.90 g/mol
LogP5.30
Rot. Bonds7

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68931809) has the molecular formula C21H21ClNO5PS and a molecular weight of 465.90 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68931809
Molecular FormulaC21H21ClNO5PS
Molecular Weight465.90 g/mol
Exact Mass465.06
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCOc1cc(C=CNC(=O)C(c2csc3ccc(Cl)cc23)P(C)(=O)O)cc(OC)c1
InChIInChI=1S/C21H21ClNO5PS/c1-27-15-8-13(9-16(11-15)28-2)6-7-23-21(24)20(29(3,25)26)18-12-30-19-5-4-14(22)10-17(18)19/h4-12,20H,1-3H3,(H,23,24)(H,25,26)
InChIKeyVTFBNIPFDXXYJK-UHFFFAOYSA-N
XLogP5.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[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-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68730569
[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-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68925577
[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11200972
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423
[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-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68926940

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68931809) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is COc1cc(C=CNC(=O)C(c2csc3ccc(Cl)cc23)P(C)(=O)O)cc(OC)c1.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is VTFBNIPFDXXYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClNO5PS/c1-27-15-8-13(9-16(11-15)28-2)6-7-23-21(24)20(29(3,25)26)18-12-30-19-5-4-14(22)10-17(18)19/h4-12,20H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 465.90 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68931809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).