dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C19H18N2O6S — CID 108520101

IUPACdimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(SC)c2)c1
InChIInChI=1S/C19H18N2O6S/c1-26-18(24)11-7-8-14(19(25)27-2)15(9-11)21-17(23)16(22)20-12-5-4-6-13(10-12)28-3/h4-10H,1-3H3,(H,20,22)(H,21,23)
InChIKeyGARRTLVMFIYACH-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.56
Rot. Bonds5

About dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108520101) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108520101
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namedimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(SC)c2)c1
InChIInChI=1S/C19H18N2O6S/c1-26-18(24)11-7-8-14(19(25)27-2)15(9-11)21-17(23)16(22)20-12-5-4-6-13(10-12)28-3/h4-10H,1-3H3,(H,20,22)(H,21,23)
InChIKeyGARRTLVMFIYACH-UHFFFAOYSA-N
XLogP2.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 4061884
methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 3681251
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
N-(3-methylsulfanylphenyl)-N'-(2-propan-2-ylphenyl)oxamide
CID 108500500
N'-(2-hydroxy-5-methylphenyl)-N-(3-methylsulfanylphenyl)oxamide
CID 108520093
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108520101) is dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(SC)c2)c1.
What is the InChIKey of dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is GARRTLVMFIYACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-26-18(24)11-7-8-14(19(25)27-2)15(9-11)21-17(23)16(22)20-12-5-4-6-13(10-12)28-3/h4-10H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108520101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).