[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate

C19H21NO4S — CID 7776150

IUPAC[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H21NO4S/c1-13-4-5-14(2)17(10-13)25-16-8-6-15(7-9-16)20-18(21)11-24-19(22)12-23-3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyRSBRSYWSSOORMU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.58
Rot. Bonds7

About [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate (PubChem CID 7776150) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
PubChem CID7776150
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H21NO4S/c1-13-4-5-14(2)17(10-13)25-16-8-6-15(7-9-16)20-18(21)11-24-19(22)12-23-3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyRSBRSYWSSOORMU-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

[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 22830955
[2-(4-iodoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018922
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433370
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate (CID 7776150) is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1.
What is the InChIKey of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
The InChIKey is RSBRSYWSSOORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-4-5-14(2)17(10-13)25-16-8-6-15(7-9-16)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-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate?
[2-[4-(2,5-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-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 7776150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).