[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate

C16H14INO3S — CID 2684929

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C16H14INO3S/c1-22-14-7-3-6-13(9-14)18-15(19)10-21-16(20)11-4-2-5-12(17)8-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOELFSHLUFRZDHZ-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.81
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate (PubChem CID 2684929) has the molecular formula C16H14INO3S and a molecular weight of 427.26 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
PubChem CID2684929
Molecular FormulaC16H14INO3S
Molecular Weight427.26 g/mol
Exact Mass426.97
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C16H14INO3S/c1-22-14-7-3-6-13(9-14)18-15(19)10-21-16(20)11-4-2-5-12(17)8-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOELFSHLUFRZDHZ-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate 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-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[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] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate (CID 2684929) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate is CSc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is OELFSHLUFRZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3S/c1-22-14-7-3-6-13(9-14)18-15(19)10-21-16(20)11-4-2-5-12(17)8-11/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate has a molecular weight of 427.26 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2684929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).