[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate

C19H21NO4S — CID 8018940

IUPAC[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-13-4-7-17(10-14(13)2)25-16-8-5-15(6-9-16)20-18(21)11-24-19(22)12-23-3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyIAVOUYVAMFAVOW-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.58
Rot. Bonds7

About [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate

[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate (PubChem CID 8018940) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
PubChem CID8018940
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-13-4-7-17(10-14(13)2)25-16-8-5-15(6-9-16)20-18(21)11-24-19(22)12-23-3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyIAVOUYVAMFAVOW-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 7925162
[2-(4-iodoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018922
2-(3,4-dimethylphenoxy)-N-(4-phenylsulfanylphenyl)acetamide
CID 1121779
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate (CID 8018940) is [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The InChIKey is IAVOUYVAMFAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-4-7-17(10-14(13)2)25-16-8-5-15(6-9-16)20-18(21)11-24-19(22)12-23-3/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate has a molecular weight of 359.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 8018940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).