methyl 2-(2,4-diaminophenyl)sulfanylbenzoate

C14H14N2O2S — CID 5298639

IUPACmethyl 2-(2,4-diaminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccc(N)cc1N
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)10-4-2-3-5-12(10)19-13-7-6-9(15)8-11(13)16/h2-8H,15-16H2,1H3
InChIKeyVUWWXFIQLKGYOO-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-(2,4-diaminophenyl)sulfanylbenzoate

methyl 2-(2,4-diaminophenyl)sulfanylbenzoate (PubChem CID 5298639) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-(2,4-diaminophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-diaminophenyl)sulfanylbenzoate
PubChem CID5298639
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-(2,4-diaminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccc(N)cc1N
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)10-4-2-3-5-12(10)19-13-7-6-9(15)8-11(13)16/h2-8H,15-16H2,1H3
InChIKeyVUWWXFIQLKGYOO-UHFFFAOYSA-N
XLogP2.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.79
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 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
CID 159129847
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 61382843
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
sulfo 2-(2-aminophenyl)sulfanylbenzoate
CID 177190452

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-diaminophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2,4-diaminophenyl)sulfanylbenzoate (CID 5298639) is methyl 2-(2,4-diaminophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2,4-diaminophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2,4-diaminophenyl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccc(N)cc1N.
What is the InChIKey of methyl 2-(2,4-diaminophenyl)sulfanylbenzoate?
The InChIKey is VUWWXFIQLKGYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)10-4-2-3-5-12(10)19-13-7-6-9(15)8-11(13)16/h2-8H,15-16H2,1H3.
What are the key properties of methyl 2-(2,4-diaminophenyl)sulfanylbenzoate?
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate has a molecular weight of 274.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-diaminophenyl)sulfanylbenzoate is sourced from PubChem (CID 5298639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).