[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid

C18H13ClF2NO4PS — CID 68929472

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
SMILESO=C(N/C=C/c1ccc(F)cc1F)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H13ClF2NO4PS/c19-11-2-4-16-13(7-11)14(9-28-16)17(27(24,25)26)18(23)22-6-5-10-1-3-12(20)8-15(10)21/h1-9,17H,(H,22,23)(H2,24,25,26)/b6-5+
InChIKeyGPMSOWWCPNFYSL-AATRIKPKSA-N
MW443.80 g/mol
LogP4.84
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 68929472) has the molecular formula C18H13ClF2NO4PS and a molecular weight of 443.80 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
PubChem CID68929472
Molecular FormulaC18H13ClF2NO4PS
Molecular Weight443.80 g/mol
Exact Mass443.00
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
SMILESO=C(N/C=C/c1ccc(F)cc1F)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H13ClF2NO4PS/c19-11-2-4-16-13(7-11)14(9-28-16)17(27(24,25)26)18(23)22-6-5-10-1-3-12(20)8-15(10)21/h1-9,17H,(H,22,23)(H2,24,25,26)/b6-5+
InChIKeyGPMSOWWCPNFYSL-AATRIKPKSA-N
XLogP4.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 54.84
H-Bond Donors ≤ 53
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-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66872132
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423
[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
CID 66872013
[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-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68926940
[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 77199648
[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

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid (CID 68929472) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid is O=C(N/C=C/c1ccc(F)cc1F)C(c1csc2ccc(Cl)cc12)P(=O)(O)O.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid?
The InChIKey is GPMSOWWCPNFYSL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H13ClF2NO4PS/c19-11-2-4-16-13(7-11)14(9-28-16)17(27(24,25)26)18(23)22-6-5-10-1-3-12(20)8-15(10)21/h1-9,17H,(H,22,23)(H2,24,25,26)/b6-5+.
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid has a molecular weight of 443.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 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-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 68929472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).