[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C20H23NO4S — CID 7210874

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-14(2)12-24-17-9-7-15(8-10-17)20(23)25-13-19(22)21-16-5-4-6-18(11-16)26-3/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyHZCUJKXDMRPEEW-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.24
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7210874) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7210874
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-14(2)12-24-17-9-7-15(8-10-17)20(23)25-13-19(22)21-16-5-4-6-18(11-16)26-3/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyHZCUJKXDMRPEEW-UHFFFAOYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
2-(4-acetylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 2709986
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194340
2-(4-acetamidophenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 9112666
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7210874) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is CSc1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is HZCUJKXDMRPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(2)12-24-17-9-7-15(8-10-17)20(23)25-13-19(22)21-16-5-4-6-18(11-16)26-3/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 373.47 g/mol, XLogP of 4.24, 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] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7210874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).