methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate

C13H17NO4S — CID 43423614

IUPACmethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
SMILESCOCCSCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4S/c1-17-7-8-19-9-12(15)14-11-5-3-10(4-6-11)13(16)18-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyWGIKTELGTZAWJY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.79
Rot. Bonds7

About methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate

methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate (PubChem CID 43423614) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
PubChem CID43423614
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
SMILESCOCCSCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4S/c1-17-7-8-19-9-12(15)14-11-5-3-10(4-6-11)13(16)18-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyWGIKTELGTZAWJY-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate 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 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
CID 31543376
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
CID 61398427
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
N-[3-(hydroxymethyl)phenyl]-2-(2-methoxyethylsulfanyl)acetamide
CID 54897792
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate (CID 43423614) is methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate is COCCSCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is WGIKTELGTZAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-17-7-8-19-9-12(15)14-11-5-3-10(4-6-11)13(16)18-2/h3-6H,7-9H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 283.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 43423614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).