[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate

C22H19NO4S — CID 16521998

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C22H19NO4S/c1-28-20-12-6-8-17(14-20)23-21(24)15-26-22(25)16-7-5-11-19(13-16)27-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,23,24)
InChIKeyYKPVMNIPLRHRGE-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.00
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate (PubChem CID 16521998) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
PubChem CID16521998
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C22H19NO4S/c1-28-20-12-6-8-17(14-20)23-21(24)15-26-22(25)16-7-5-11-19(13-16)27-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,23,24)
InChIKeyYKPVMNIPLRHRGE-UHFFFAOYSA-N
XLogP5.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(methylamino)-2-oxoethyl] 3-phenoxybenzoate
CID 2427068
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
CID 2388758
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate (CID 16521998) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate is CSc1cccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate?
The InChIKey is YKPVMNIPLRHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-28-20-12-6-8-17(14-20)23-21(24)15-26-22(25)16-7-5-11-19(13-16)27-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate has a molecular weight of 393.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate is sourced from PubChem (CID 16521998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).