[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C16H15N3O5S — CID 7891258

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15N3O5S/c1-25-12-4-2-3-11(8-12)18-15(20)9-24-16(21)10-5-6-13(17)14(7-10)19(22)23/h2-8H,9,17H2,1H3,(H,18,20)
InChIKeyJHHIIEAOLCGBRO-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.69
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7891258) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7891258
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15N3O5S/c1-25-12-4-2-3-11(8-12)18-15(20)9-24-16(21)10-5-6-13(17)14(7-10)19(22)23/h2-8H,9,17H2,1H3,(H,18,20)
InChIKeyJHHIIEAOLCGBRO-UHFFFAOYSA-N
XLogP2.69
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
N-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7891258) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is CSc1cccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is JHHIIEAOLCGBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-25-12-4-2-3-11(8-12)18-15(20)9-24-16(21)10-5-6-13(17)14(7-10)19(22)23/h2-8H,9,17H2,1H3,(H,18,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 361.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).