[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid

C20H19ClNO3PS — CID 68923017

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
SMILESCc1ccccc1/C=C/NC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O
InChIInChI=1S/C20H19ClNO3PS/c1-13-5-3-4-6-14(13)9-10-22-20(23)19(26(2,24)25)17-12-27-18-8-7-15(21)11-16(17)18/h3-12,19H,1-2H3,(H,22,23)(H,24,25)/b10-9+
InChIKeyHPJSTODPRLKASC-MDZDMXLPSA-N
MW419.87 g/mol
LogP5.59
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68923017) has the molecular formula C20H19ClNO3PS and a molecular weight of 419.87 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68923017
Molecular FormulaC20H19ClNO3PS
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
SMILESCc1ccccc1/C=C/NC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O
InChIInChI=1S/C20H19ClNO3PS/c1-13-5-3-4-6-14(13)9-10-22-20(23)19(26(2,24)25)17-12-27-18-8-7-15(21)11-16(17)18/h3-12,19H,1-2H3,(H,22,23)(H,24,25)/b10-9+
InChIKeyHPJSTODPRLKASC-MDZDMXLPSA-N
XLogP5.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[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-[[(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-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68926940
[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-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
CID 66872013
[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-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68931809
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68925577

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid (CID 68923017) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid is Cc1ccccc1/C=C/NC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is HPJSTODPRLKASC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19ClNO3PS/c1-13-5-3-4-6-14(13)9-10-22-20(23)19(26(2,24)25)17-12-27-18-8-7-15(21)11-16(17)18/h3-12,19H,1-2H3,(H,22,23)(H,24,25)/b10-9+.
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 419.87 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68923017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).