[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C20H23NO3S — CID 8855932

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C20H23NO3S/c1-14-7-9-17(10-8-14)25-12-11-20(23)24-13-19(22)21-18-6-4-5-15(2)16(18)3/h4-10H,11-13H2,1-3H3,(H,21,22)
InChIKeyQTZKRPLZTZJNKR-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.28
Rot. Bonds7

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8855932) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8855932
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C20H23NO3S/c1-14-7-9-17(10-8-14)25-12-11-20(23)24-13-19(22)21-18-6-4-5-15(2)16(18)3/h4-10H,11-13H2,1-3H3,(H,21,22)
InChIKeyQTZKRPLZTZJNKR-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773370
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8855932) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is QTZKRPLZTZJNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-7-9-17(10-8-14)25-12-11-20(23)24-13-19(22)21-18-6-4-5-15(2)16(18)3/h4-10H,11-13H2,1-3H3,(H,21,22).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 357.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8855932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).