dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate

C20H21NO6S — CID 43885209

IUPACdimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C20H21NO6S/c1-12(28-15-8-6-14(25-2)7-9-15)18(22)21-17-11-13(19(23)26-3)5-10-16(17)20(24)27-4/h5-12H,1-4H3,(H,21,22)
InChIKeyXFDKMWQEJYVNSF-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.39
Rot. Bonds7

About dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate (PubChem CID 43885209) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
PubChem CID43885209
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namedimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C20H21NO6S/c1-12(28-15-8-6-14(25-2)7-9-15)18(22)21-17-11-13(19(23)26-3)5-10-16(17)20(24)27-4/h5-12H,1-4H3,(H,21,22)
InChIKeyXFDKMWQEJYVNSF-UHFFFAOYSA-N
XLogP3.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate 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

dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 94012426
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43906041
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate (CID 43885209) is dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1.
What is the InChIKey of dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is XFDKMWQEJYVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12(28-15-8-6-14(25-2)7-9-15)18(22)21-17-11-13(19(23)26-3)5-10-16(17)20(24)27-4/h5-12H,1-4H3,(H,21,22).
What are the key properties of dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 43885209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).