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

C16H18N2O2S — CID 107645829

IUPACethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2ccccc2SC)c1
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)11-8-9-12(17)14(10-11)18-13-6-4-5-7-15(13)21-2/h4-10,18H,3,17H2,1-2H3
InChIKeyQEOACTFKNDSRDT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.91
Rot. Bonds5

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

ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate (PubChem CID 107645829) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
PubChem CID107645829
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2ccccc2SC)c1
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)11-8-9-12(17)14(10-11)18-13-6-4-5-7-15(13)21-2/h4-10,18H,3,17H2,1-2H3
InChIKeyQEOACTFKNDSRDT-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.91
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

4-amino-N-ethyl-3-(2-methylsulfanylanilino)benzamide
CID 107643460
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 4-amino-3-(2,5-difluoroanilino)benzoate
CID 82776005
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 82785137
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate (CID 107645829) is ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate is CCOC(=O)c1ccc(N)c(Nc2ccccc2SC)c1.
What is the InChIKey of ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate?
The InChIKey is QEOACTFKNDSRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-20-16(19)11-8-9-12(17)14(10-11)18-13-6-4-5-7-15(13)21-2/h4-10,18H,3,17H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate?
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate has a molecular weight of 302.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate is sourced from PubChem (CID 107645829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).