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

C19H15Cl2FNO3PS — CID 68729113

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cc(Cl)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(15-10-28-17-5-3-13(21)9-14(15)17)19(24)23-7-6-11-8-12(20)2-4-16(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyWAQMDHQOCMOTJO-UHFFFAOYSA-N
MW458.28 g/mol
LogP6.08
Rot. Bonds5

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

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68729113) has the molecular formula C19H15Cl2FNO3PS and a molecular weight of 458.28 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68729113
Molecular FormulaC19H15Cl2FNO3PS
Molecular Weight458.28 g/mol
Exact Mass456.99
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1cc(Cl)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(15-10-28-17-5-3-13(21)9-14(15)17)19(24)23-7-6-11-8-12(20)2-4-16(11)22/h2-10,18H,1H3,(H,23,24)(H,25,26)
InChIKeyWAQMDHQOCMOTJO-UHFFFAOYSA-N
XLogP6.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 56.08
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-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68729113) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC=Cc1cc(Cl)ccc1F)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is WAQMDHQOCMOTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(15-10-28-17-5-3-13(21)9-14(15)17)19(24)23-7-6-11-8-12(20)2-4-16(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-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 458.28 g/mol, XLogP of 6.08, 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-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68729113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).