[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

C20H20N2O6S — CID 7813177

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O6S/c1-13-3-7-16(8-4-13)21-19(24)11-29-12-20(25)28-10-18(23)15-6-5-14(2)17(9-15)22(26)27/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyDTPXIMAAABLGBB-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.31
Rot. Bonds9

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7813177) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7813177
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O6S/c1-13-3-7-16(8-4-13)21-19(24)11-29-12-20(25)28-10-18(23)15-6-5-14(2)17(9-15)22(26)27/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyDTPXIMAAABLGBB-UHFFFAOYSA-N
XLogP3.31
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 1339104
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813464
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7813177) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is DTPXIMAAABLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-13-3-7-16(8-4-13)21-19(24)11-29-12-20(25)28-10-18(23)15-6-5-14(2)17(9-15)22(26)27/h3-9H,10-12H2,1-2H3,(H,21,24).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 416.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).