methyl 4-[(2-sulfanylacetyl)amino]benzoate

C10H11NO3S — CID 59707367

IUPACmethyl 4-[(2-sulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS)cc1
InChIInChI=1S/C10H11NO3S/c1-14-10(13)7-2-4-8(5-3-7)11-9(12)6-15/h2-5,15H,6H2,1H3,(H,11,12)
InChIKeyQUFXWZYYUUQWEL-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.34
Rot. Bonds3

About methyl 4-[(2-sulfanylacetyl)amino]benzoate

methyl 4-[(2-sulfanylacetyl)amino]benzoate (PubChem CID 59707367) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl 4-[(2-sulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-sulfanylacetyl)amino]benzoate
PubChem CID59707367
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Namemethyl 4-[(2-sulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS)cc1
InChIInChI=1S/C10H11NO3S/c1-14-10(13)7-2-4-8(5-3-7)11-9(12)6-15/h2-5,15H,6H2,1H3,(H,11,12)
InChIKeyQUFXWZYYUUQWEL-UHFFFAOYSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 4-[(2-sulfanylacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoate
CID 112603565
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
CID 23265923
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate
CID 25257380
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-sulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-sulfanylacetyl)amino]benzoate (CID 59707367) is methyl 4-[(2-sulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-sulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-sulfanylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CS)cc1.
What is the InChIKey of methyl 4-[(2-sulfanylacetyl)amino]benzoate?
The InChIKey is QUFXWZYYUUQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-14-10(13)7-2-4-8(5-3-7)11-9(12)6-15/h2-5,15H,6H2,1H3,(H,11,12).
What are the key properties of methyl 4-[(2-sulfanylacetyl)amino]benzoate?
methyl 4-[(2-sulfanylacetyl)amino]benzoate has a molecular weight of 225.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-sulfanylacetyl)amino]benzoate is sourced from PubChem (CID 59707367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).