methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate

C14H11F2NO2S — CID 115547521

IUPACmethyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2cc(F)ccc2F)c1N
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)9-3-2-4-11(13(9)17)20-12-7-8(15)5-6-10(12)16/h2-7H,17H2,1H3
InChIKeyJNCHSUHSJLTMSD-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate

methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate (PubChem CID 115547521) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
PubChem CID115547521
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Namemethyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2cc(F)ccc2F)c1N
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)9-3-2-4-11(13(9)17)20-12-7-8(15)5-6-10(12)16/h2-7H,17H2,1H3
InChIKeyJNCHSUHSJLTMSD-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.48
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 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
CID 107781312
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 2-amino-3,4-difluorobenzoate
CID 22621156

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate (CID 115547521) is methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate is COC(=O)c1cccc(Sc2cc(F)ccc2F)c1N.
What is the InChIKey of methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The InChIKey is JNCHSUHSJLTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c1-19-14(18)9-3-2-4-11(13(9)17)20-12-7-8(15)5-6-10(12)16/h2-7H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate has a molecular weight of 295.31 g/mol, XLogP of 3.48, 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-(2,5-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 115547521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).