methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate

C12H15N2O3PS — CID 130397661

IUPACmethyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate
SMILESCOC(=O)CNP(=S)(OCCC#N)c1ccccc1
InChIInChI=1S/C12H15N2O3PS/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,14,19)
InChIKeyVOACXUAUFNOZPS-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.31
Rot. Bonds7

About methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate

methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate (PubChem CID 130397661) has the molecular formula C12H15N2O3PS and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate
PubChem CID130397661
Molecular FormulaC12H15N2O3PS
Molecular Weight298.30 g/mol
Exact Mass298.05
IUPAC Namemethyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate
SMILESCOC(=O)CNP(=S)(OCCC#N)c1ccccc1
InChIInChI=1S/C12H15N2O3PS/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,14,19)
InChIKeyVOACXUAUFNOZPS-UHFFFAOYSA-N
XLogP1.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate 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 methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate?
The IUPAC name of methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate (CID 130397661) is methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate is COC(=O)CNP(=S)(OCCC#N)c1ccccc1.
What is the InChIKey of methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate?
The InChIKey is VOACXUAUFNOZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O3PS/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,14,19).
What are the key properties of methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate?
methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate has a molecular weight of 298.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate is sourced from PubChem (CID 130397661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).