methyl 3-amino-2-(4-methylsulfanylanilino)benzoate

C15H16N2O2S — CID 115933878

IUPACmethyl 3-amino-2-(4-methylsulfanylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ccc(SC)cc1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)12-4-3-5-13(16)14(12)17-10-6-8-11(20-2)9-7-10/h3-9,17H,16H2,1-2H3
InChIKeyAJNSPFZPACXTKI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.52
Rot. Bonds4

About methyl 3-amino-2-(4-methylsulfanylanilino)benzoate

methyl 3-amino-2-(4-methylsulfanylanilino)benzoate (PubChem CID 115933878) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 3-amino-2-(4-methylsulfanylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4-methylsulfanylanilino)benzoate
PubChem CID115933878
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 3-amino-2-(4-methylsulfanylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ccc(SC)cc1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)12-4-3-5-13(16)14(12)17-10-6-8-11(20-2)9-7-10/h3-9,17H,16H2,1-2H3
InChIKeyAJNSPFZPACXTKI-UHFFFAOYSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-methylsulfanylanilino)benzamide
CID 112577711
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464519
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(4-methylsulfanylanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(4-methylsulfanylanilino)benzoate (CID 115933878) is methyl 3-amino-2-(4-methylsulfanylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(4-methylsulfanylanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(4-methylsulfanylanilino)benzoate is COC(=O)c1cccc(N)c1Nc1ccc(SC)cc1.
What is the InChIKey of methyl 3-amino-2-(4-methylsulfanylanilino)benzoate?
The InChIKey is AJNSPFZPACXTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)12-4-3-5-13(16)14(12)17-10-6-8-11(20-2)9-7-10/h3-9,17H,16H2,1-2H3.
What are the key properties of methyl 3-amino-2-(4-methylsulfanylanilino)benzoate?
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate has a molecular weight of 288.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4-methylsulfanylanilino)benzoate is sourced from PubChem (CID 115933878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).