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

C16H15NO3S — CID 2684910

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO3S/c1-21-14-9-5-8-13(10-14)17-15(18)11-20-16(19)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyGXCXAFKBPRVIPG-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.20
Rot. Bonds5

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

[2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate (PubChem CID 2684910) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate
PubChem CID2684910
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO3S/c1-21-14-9-5-8-13(10-14)17-15(18)11-20-16(19)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyGXCXAFKBPRVIPG-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2099546
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
Methyl 4-{[2-(methylthio)benzoyl]amino}benzoate
CID 1243177
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
(2-Anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2348253
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate (CID 2684910) is [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate?
The InChIKey is GXCXAFKBPRVIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-14-9-5-8-13(10-14)17-15(18)11-20-16(19)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] benzoate is sourced from PubChem (CID 2684910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).