[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C23H18N2O3S2 — CID 16529575

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIInChI=1S/C23H18N2O3S2/c1-29-18-9-6-8-17(13-18)25-22(26)15-28-23(27)19-10-3-5-12-21(19)30-20-11-4-2-7-16(20)14-24/h2-13H,15H2,1H3,(H,25,26)
InChIKeyZAZOMLVMPBFKBE-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.23
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 16529575) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID16529575
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIInChI=1S/C23H18N2O3S2/c1-29-18-9-6-8-17(13-18)25-22(26)15-28-23(27)19-10-3-5-12-21(19)30-20-11-4-2-7-16(20)14-24/h2-13H,15H2,1H3,(H,25,26)
InChIKeyZAZOMLVMPBFKBE-UHFFFAOYSA-N
XLogP5.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 16529575) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is ZAZOMLVMPBFKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-29-18-9-6-8-17(13-18)25-22(26)15-28-23(27)19-10-3-5-12-21(19)30-20-11-4-2-7-16(20)14-24/h2-13H,15H2,1H3,(H,25,26).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 434.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 16529575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).