[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

C19H21NO3S — CID 7904878

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21NO3S/c1-13-7-8-15(9-14(13)2)10-19(22)23-12-18(21)20-16-5-4-6-17(11-16)24-3/h4-9,11H,10,12H2,1-3H3,(H,20,21)
InChIKeyNJZNYYRRPRPHNE-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.75
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 7904878) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID7904878
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21NO3S/c1-13-7-8-15(9-14(13)2)10-19(22)23-12-18(21)20-16-5-4-6-17(11-16)24-3/h4-9,11H,10,12H2,1-3H3,(H,20,21)
InChIKeyNJZNYYRRPRPHNE-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 33279450
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847291
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822771
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527772
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
2-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 835998
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847156
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (CID 7904878) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is CSc1cccc(NC(=O)COC(=O)Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is NJZNYYRRPRPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-7-8-15(9-14(13)2)10-19(22)23-12-18(21)20-16-5-4-6-17(11-16)24-3/h4-9,11H,10,12H2,1-3H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 343.45 g/mol, XLogP of 3.75, 6 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] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7904878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).