methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate

C20H20Br2N2O7S — CID 159616261

IUPACmethyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
SMILESCOC(=O)C(=O)Nc1ccc(OC)c(Br)c1.COC(=O)C(=S)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C10H10BrNO4.C10H10BrNO3S/c1-15-8-4-3-6(5-7(8)11)12-9(13)10(14)16-2;1-14-8-4-3-6(5-7(8)11)12-9(16)10(13)15-2/h3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,12,16)
InChIKeyMNIAIERWEGGLRZ-UHFFFAOYSA-N
MW592.26 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate

methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate (PubChem CID 159616261) has the molecular formula C20H20Br2N2O7S and a molecular weight of 592.26 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
PubChem CID159616261
Molecular FormulaC20H20Br2N2O7S
Molecular Weight592.26 g/mol
Exact Mass589.94
IUPAC Namemethyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
SMILESCOC(=O)C(=O)Nc1ccc(OC)c(Br)c1.COC(=O)C(=S)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C10H10BrNO4.C10H10BrNO3S/c1-15-8-4-3-6(5-7(8)11)12-9(13)10(14)16-2;1-14-8-4-3-6(5-7(8)11)12-9(16)10(13)15-2/h3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,12,16)
InChIKeyMNIAIERWEGGLRZ-UHFFFAOYSA-N
XLogP3.94
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.26
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
CID 130499995
methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115142148
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833
2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide
CID 116678229
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate?
The IUPAC name of methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate (CID 159616261) is methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate.
What is the SMILES notation for methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate?
The canonical SMILES for methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate is COC(=O)C(=O)Nc1ccc(OC)c(Br)c1.COC(=O)C(=S)Nc1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate?
The InChIKey is MNIAIERWEGGLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4.C10H10BrNO3S/c1-15-8-4-3-6(5-7(8)11)12-9(13)10(14)16-2;1-14-8-4-3-6(5-7(8)11)12-9(16)10(13)15-2/h3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,12,16).
What are the key properties of methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate?
methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate has a molecular weight of 592.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate is sourced from PubChem (CID 159616261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).