ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate

C22H21N3O3S — CID 46304876

IUPACethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-28-22(27)17-9-11-18(12-10-17)25-21(26)15(2)29-20-13-19(23-14-24-20)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,26)
InChIKeyNUXWLUGXAWYXNY-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.44
Rot. Bonds7

About ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate

ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate (PubChem CID 46304876) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
PubChem CID46304876
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Nameethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-28-22(27)17-9-11-18(12-10-17)25-21(26)15(2)29-20-13-19(23-14-24-20)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,26)
InChIKeyNUXWLUGXAWYXNY-UHFFFAOYSA-N
XLogP4.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304878
(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42353248
(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
N-benzyl-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304873
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate (CID 46304876) is ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The InChIKey is NUXWLUGXAWYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-28-22(27)17-9-11-18(12-10-17)25-21(26)15(2)29-20-13-19(23-14-24-20)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate has a molecular weight of 407.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 46304876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).