2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

C20H16N2O2Se — CID 141358369

IUPAC2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILES[2H]C(C)c1c(-c2ccccc2)ccc(-c2nc(C)c(C(=O)O)[se]2)c1C#N
InChIInChI=1S/C20H16N2O2Se/c1-3-14-15(13-7-5-4-6-8-13)9-10-16(17(14)11-21)19-22-12(2)18(25-19)20(23)24/h4-10H,3H2,1-2H3,(H,23,24)/i3D
InChIKeyONDRKYGMYDFHKF-WFVSFCRTSA-N
MW396.33 g/mol
LogP3.91
Rot. Bonds4

About 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 141358369) has the molecular formula C20H16N2O2Se and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID141358369
Molecular FormulaC20H16N2O2Se
Molecular Weight396.33 g/mol
Exact Mass397.04
IUPAC Name2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILES[2H]C(C)c1c(-c2ccccc2)ccc(-c2nc(C)c(C(=O)O)[se]2)c1C#N
InChIInChI=1S/C20H16N2O2Se/c1-3-14-15(13-7-5-4-6-8-13)9-10-16(17(14)11-21)19-22-12(2)18(25-19)20(23)24/h4-10H,3H2,1-2H3,(H,23,24)/i3D
InChIKeyONDRKYGMYDFHKF-WFVSFCRTSA-N
XLogP3.91
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic 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 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (CID 141358369) is 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is [2H]C(C)c1c(-c2ccccc2)ccc(-c2nc(C)c(C(=O)O)[se]2)c1C#N.
What is the InChIKey of 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is ONDRKYGMYDFHKF-WFVSFCRTSA-N. The full InChI is InChI=1S/C20H16N2O2Se/c1-3-14-15(13-7-5-4-6-8-13)9-10-16(17(14)11-21)19-22-12(2)18(25-19)20(23)24/h4-10H,3H2,1-2H3,(H,23,24)/i3D.
What are the key properties of 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 396.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(1-deuterioethyl)-4-phenylphenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 141358369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).