[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate

C23H21NO3S — CID 2359389

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C23H21NO3S/c1-28-21-14-8-7-13-20(21)24-22(25)16-27-23(26)19-12-6-5-11-18(19)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyYGKQQBKPLBROMW-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.79
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 2359389) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID2359389
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C23H21NO3S/c1-28-21-14-8-7-13-20(21)24-22(25)16-27-23(26)19-12-6-5-11-18(19)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyYGKQQBKPLBROMW-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
(2-Anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2348253
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2400177
2-(Phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester
CID 2407431
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2430245
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(4-Acetylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4241691
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 5214641
Ethyl 2-[[2-(2-phenylsulfanylacetyl)oxyacetyl]amino]benzoate
CID 24688053
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate (CID 2359389) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate is CSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is YGKQQBKPLBROMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-28-21-14-8-7-13-20(21)24-22(25)16-27-23(26)19-12-6-5-11-18(19)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 391.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 2359389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).