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

C19H15ClF2NO3PS — CID 68926940

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cccc(F)c1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-16-6-5-12(20)9-13(14)16)19(24)23-8-7-11-3-2-4-15(21)17(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyJMZZXZOCFJEEHZ-UHFFFAOYSA-N
MW441.82 g/mol
LogP5.56
Rot. Bonds5

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

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68926940) 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-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68926940
Molecular FormulaC19H15ClF2NO3PS
Molecular Weight441.82 g/mol
Exact Mass441.02
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cccc(F)c1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-16-6-5-12(20)9-13(14)16)19(24)23-8-7-11-3-2-4-15(21)17(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyJMZZXZOCFJEEHZ-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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68926940) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC=Cc1cccc(F)c1F)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is JMZZXZOCFJEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-16-6-5-12(20)9-13(14)16)19(24)23-8-7-11-3-2-4-15(21)17(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-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-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-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68926940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).