methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C13H16ClNO3S — CID 8785388

IUPACmethyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-10(7-11(9)14)15-12(16)8-19-6-5-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUNYZFJLUTIDWOV-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.88
Rot. Bonds6

About methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785388) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8785388
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Namemethyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-10(7-11(9)14)15-12(16)8-19-6-5-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUNYZFJLUTIDWOV-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate 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

methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 94804216
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
CID 61398427
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 8785388) is methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is UNYZFJLUTIDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-3-4-10(7-11(9)14)15-12(16)8-19-6-5-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 301.80 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).