[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate

C19H21NO4S — CID 31837897

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCOc2ccccc2C)c1
InChIInChI=1S/C19H21NO4S/c1-14-6-3-4-9-17(14)23-11-10-19(22)24-13-18(21)20-15-7-5-8-16(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVIPNNAVNYVKZPT-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.67
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 31837897) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
PubChem CID31837897
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCOc2ccccc2C)c1
InChIInChI=1S/C19H21NO4S/c1-14-6-3-4-9-17(14)23-11-10-19(22)24-13-18(21)20-15-7-5-8-16(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVIPNNAVNYVKZPT-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 9402778
2-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 835998
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
3-(2-methylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 9153894
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 837829
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 46789070
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841781
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891018
N-(3-methylsulfanylphenyl)-2-(2-phenylphenoxy)acetamide
CID 7894372

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate (CID 31837897) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate is CSc1cccc(NC(=O)COC(=O)CCOc2ccccc2C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is VIPNNAVNYVKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-6-3-4-9-17(14)23-11-10-19(22)24-13-18(21)20-15-7-5-8-16(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 359.45 g/mol, XLogP of 3.67, 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] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 31837897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).