[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

C20H16ClN2O3PS — CID 68925577

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1ccc(C#N)cc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H16ClN2O3PS/c1-27(25,26)19(17-12-28-18-7-6-15(21)10-16(17)18)20(24)23-9-8-13-2-4-14(11-22)5-3-13/h2-10,12,19H,1H3,(H,23,24)(H,25,26)
InChIKeyZQNFVCRXZXZJLS-UHFFFAOYSA-N
MW430.85 g/mol
LogP5.15
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68925577) has the molecular formula C20H16ClN2O3PS and a molecular weight of 430.85 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
PubChem CID68925577
Molecular FormulaC20H16ClN2O3PS
Molecular Weight430.85 g/mol
Exact Mass430.03
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC=Cc1ccc(C#N)cc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H16ClN2O3PS/c1-27(25,26)19(17-12-28-18-7-6-15(21)10-16(17)18)20(24)23-9-8-13-2-4-14(11-22)5-3-13/h2-10,12,19H,1H3,(H,23,24)(H,25,26)
InChIKeyZQNFVCRXZXZJLS-UHFFFAOYSA-N
XLogP5.15
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.85
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)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

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68925577) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC=Cc1ccc(C#N)cc1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
The InChIKey is ZQNFVCRXZXZJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN2O3PS/c1-27(25,26)19(17-12-28-18-7-6-15(21)10-16(17)18)20(24)23-9-8-13-2-4-14(11-22)5-3-13/h2-10,12,19H,1H3,(H,23,24)(H,25,26).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 430.85 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68925577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).