methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate

C11H12N2O5S — CID 27682547

IUPACmethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-18-10(14)6-12-11(15)8-5-7(19-2)3-4-9(8)13(16)17/h3-5H,6H2,1-2H3,(H,12,15)
InChIKeyDEEONZLCRXYJCD-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.22
Rot. Bonds5

About methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate

methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate (PubChem CID 27682547) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
PubChem CID27682547
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Namemethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-18-10(14)6-12-11(15)8-5-7(19-2)3-4-9(8)13(16)17/h3-5H,6H2,1-2H3,(H,12,15)
InChIKeyDEEONZLCRXYJCD-UHFFFAOYSA-N
XLogP1.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate (CID 27682547) is methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate is COC(=O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate?
The InChIKey is DEEONZLCRXYJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-18-10(14)6-12-11(15)8-5-7(19-2)3-4-9(8)13(16)17/h3-5H,6H2,1-2H3,(H,12,15).
What are the key properties of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate?
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate has a molecular weight of 284.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 27682547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).