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

C22H27NO5S — CID 18282994

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C22H27NO5S/c1-4-26-19-11-8-17(14-20(19)27-5-2)23-21(24)15-28-22(25)12-13-29-18-9-6-16(3)7-10-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24)
InChIKeyQPYYKIAMKNKNRH-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.46
Rot. Bonds11

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

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 18282994) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID18282994
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C22H27NO5S/c1-4-26-19-11-8-17(14-20(19)27-5-2)23-21(24)15-28-22(25)12-13-29-18-9-6-16(3)7-10-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24)
InChIKeyQPYYKIAMKNKNRH-UHFFFAOYSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4842334
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 18282994) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is CCOc1ccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is QPYYKIAMKNKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-4-26-19-11-8-17(14-20(19)27-5-2)23-21(24)15-28-22(25)12-13-29-18-9-6-16(3)7-10-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 417.53 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 18282994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).