methyl 2-amino-5-(2-methylsulfanylanilino)benzoate

C15H16N2O2S — CID 107645816

IUPACmethyl 2-amino-5-(2-methylsulfanylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccccc2SC)ccc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)11-9-10(7-8-12(11)16)17-13-5-3-4-6-14(13)20-2/h3-9,17H,16H2,1-2H3
InChIKeyCIPFZURKWCVBLZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-amino-5-(2-methylsulfanylanilino)benzoate

methyl 2-amino-5-(2-methylsulfanylanilino)benzoate (PubChem CID 107645816) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-amino-5-(2-methylsulfanylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-methylsulfanylanilino)benzoate
PubChem CID107645816
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-amino-5-(2-methylsulfanylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccccc2SC)ccc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)11-9-10(7-8-12(11)16)17-13-5-3-4-6-14(13)20-2/h3-9,17H,16H2,1-2H3
InChIKeyCIPFZURKWCVBLZ-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

methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
2-ethoxy-4-N-(2-methylsulfanylphenyl)benzene-1,4-diamine
CID 107643474
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-methylsulfanylanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(2-methylsulfanylanilino)benzoate (CID 107645816) is methyl 2-amino-5-(2-methylsulfanylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2-methylsulfanylanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(2-methylsulfanylanilino)benzoate is COC(=O)c1cc(Nc2ccccc2SC)ccc1N.
What is the InChIKey of methyl 2-amino-5-(2-methylsulfanylanilino)benzoate?
The InChIKey is CIPFZURKWCVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)11-9-10(7-8-12(11)16)17-13-5-3-4-6-14(13)20-2/h3-9,17H,16H2,1-2H3.
What are the key properties of methyl 2-amino-5-(2-methylsulfanylanilino)benzoate?
methyl 2-amino-5-(2-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 2-amino-5-(2-methylsulfanylanilino)benzoate is sourced from PubChem (CID 107645816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).