[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C22H20ClN3O4S — CID 46692589

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1nc(SC)ncc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClN3O4S/c1-3-29-17-12-8-7-11-16(17)25-20(27)19(14-9-5-4-6-10-14)30-21(28)18-15(23)13-24-22(26-18)31-2/h4-13,19H,3H2,1-2H3,(H,25,27)
InChIKeyUPBQQOWUZFYTNR-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.79
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 46692589) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID46692589
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1nc(SC)ncc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClN3O4S/c1-3-29-17-12-8-7-11-16(17)25-20(27)19(14-9-5-4-6-10-14)30-21(28)18-15(23)13-24-22(26-18)31-2/h4-13,19H,3H2,1-2H3,(H,25,27)
InChIKeyUPBQQOWUZFYTNR-UHFFFAOYSA-N
XLogP4.79
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
CID 16568840
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46672281
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 46692589) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CCOc1ccccc1NC(=O)C(OC(=O)c1nc(SC)ncc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is UPBQQOWUZFYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-3-29-17-12-8-7-11-16(17)25-20(27)19(14-9-5-4-6-10-14)30-21(28)18-15(23)13-24-22(26-18)31-2/h4-13,19H,3H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 457.94 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 46692589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).