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

C23H21NO4S — CID 7653570

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2COc2ccccc2)c1
InChIInChI=1S/C23H21NO4S/c1-29-20-12-7-9-18(14-20)24-22(25)16-28-23(26)21-13-6-5-8-17(21)15-27-19-10-3-2-4-11-19/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyOVCRFCVIGGFAJN-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.78
Rot. Bonds8

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

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate (PubChem CID 7653570) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
PubChem CID7653570
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2COc2ccccc2)c1
InChIInChI=1S/C23H21NO4S/c1-29-20-12-7-9-18(14-20)24-22(25)16-28-23(26)21-13-6-5-8-17(21)15-27-19-10-3-2-4-11-19/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyOVCRFCVIGGFAJN-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949403
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(phenoxymethyl)benzoate
CID 7949334
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-(2-chloroanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653462
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2337004
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate (CID 7653570) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2COc2ccccc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The InChIKey is OVCRFCVIGGFAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-29-20-12-7-9-18(14-20)24-22(25)16-28-23(26)21-13-6-5-8-17(21)15-27-19-10-3-2-4-11-19/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate has a molecular weight of 407.49 g/mol, XLogP of 4.78, 8 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] 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 7653570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).