methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate

C12H15NO3S — CID 43423111

IUPACmethyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSC
InChIInChI=1S/C12H15NO3S/c1-13(11(14)8-17-3)10-7-5-4-6-9(10)12(15)16-2/h4-7H,8H2,1-3H3
InChIKeyRBRYZOXDGARTAU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate

methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate (PubChem CID 43423111) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
PubChem CID43423111
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSC
InChIInChI=1S/C12H15NO3S/c1-13(11(14)8-17-3)10-7-5-4-6-9(10)12(15)16-2/h4-7H,8H2,1-3H3
InChIKeyRBRYZOXDGARTAU-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
CID 43423098
methyl 2-[methyl-(2-quinazolin-4-ylsulfanylacetyl)amino]benzoate
CID 46672415
methyl 2-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 43423110
methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate
CID 46667992
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
CID 112812111
methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
CID 79157661
methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 46665967
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate (CID 43423111) is methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSC.
What is the InChIKey of methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate?
The InChIKey is RBRYZOXDGARTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(11(14)8-17-3)10-7-5-4-6-9(10)12(15)16-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate?
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate has a molecular weight of 253.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 43423111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).