methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate

C16H17NO2S — CID 115547462

IUPACmethyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(C)c(C)c2)c1N
InChIInChI=1S/C16H17NO2S/c1-10-7-8-12(9-11(10)2)20-14-6-4-5-13(15(14)17)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyFBWHHGQGUQNJAV-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate

methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate (PubChem CID 115547462) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
PubChem CID115547462
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(C)c(C)c2)c1N
InChIInChI=1S/C16H17NO2S/c1-10-7-8-12(9-11(10)2)20-14-6-4-5-13(15(14)17)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyFBWHHGQGUQNJAV-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
CID 107781312
2-chloro-6-(3,4-dimethylphenyl)sulfanylaniline
CID 113458839
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694
2-amino-3-(4-methylphenyl)sulfanylbenzamide
CID 113333397
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate (CID 115547462) is methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate is COC(=O)c1cccc(Sc2ccc(C)c(C)c2)c1N.
What is the InChIKey of methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate?
The InChIKey is FBWHHGQGUQNJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10-7-8-12(9-11(10)2)20-14-6-4-5-13(15(14)17)16(18)19-3/h4-9H,17H2,1-3H3.
What are the key properties of methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate?
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate has a molecular weight of 287.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate is sourced from PubChem (CID 115547462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).