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

C19H15ClF2NO3PS — CID 68732423

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(15-10-28-17-5-2-12(20)9-14(15)17)19(24)23-7-6-11-8-13(21)3-4-16(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyJAHNLTRROLVCOD-UHFFFAOYSA-N
MW441.82 g/mol
LogP5.56
Rot. Bonds5

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

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68732423) has the molecular formula C19H15ClF2NO3PS and a molecular weight of 441.82 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68732423
Molecular FormulaC19H15ClF2NO3PS
Molecular Weight441.82 g/mol
Exact Mass441.02
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(15-10-28-17-5-2-12(20)9-14(15)17)19(24)23-7-6-11-8-13(21)3-4-16(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyJAHNLTRROLVCOD-UHFFFAOYSA-N
XLogP5.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.82
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66872132
[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-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
CID 68929472
[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-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[[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-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68732423) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is JAHNLTRROLVCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(15-10-28-17-5-2-12(20)9-14(15)17)19(24)23-7-6-11-8-13(21)3-4-16(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 441.82 g/mol, XLogP of 5.56, 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-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68732423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).