[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid

C19H17ClNO3PS — CID 11223476

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H17ClNO3PS/c1-25(23,24)18(16-12-26-17-8-7-14(20)11-15(16)17)19(22)21-10-9-13-5-3-2-4-6-13/h2-12,18H,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyDGWSMOPHIGQBQQ-MDZDMXLPSA-N
MW405.84 g/mol
LogP5.28
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid (PubChem CID 11223476) has the molecular formula C19H17ClNO3PS and a molecular weight of 405.84 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
PubChem CID11223476
Molecular FormulaC19H17ClNO3PS
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H17ClNO3PS/c1-25(23,24)18(16-12-26-17-8-7-14(20)11-15(16)17)19(22)21-10-9-13-5-3-2-4-6-13/h2-12,18H,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyDGWSMOPHIGQBQQ-MDZDMXLPSA-N
XLogP5.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.28
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-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[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-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68925577
[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-(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-(3,5-dimethoxyphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68931809
[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]phosphonic acid
CID 66871901
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid (CID 11223476) is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid?
The InChIKey is DGWSMOPHIGQBQQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17ClNO3PS/c1-25(23,24)18(16-12-26-17-8-7-14(20)11-15(16)17)19(22)21-10-9-13-5-3-2-4-6-13/h2-12,18H,1H3,(H,21,22)(H,23,24)/b10-9+.
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid has a molecular weight of 405.84 g/mol, XLogP of 5.28, 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-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid is sourced from PubChem (CID 11223476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).