methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate

C18H16N2O4S — CID 7965502

IUPACmethyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-18(22)13-6-8-14(9-7-13)24-12-17(21)20-15-4-2-3-5-16(15)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyRMYFIHWBUPYHER-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate

methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate (PubChem CID 7965502) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
PubChem CID7965502
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-18(22)13-6-8-14(9-7-13)24-12-17(21)20-15-4-2-3-5-16(15)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyRMYFIHWBUPYHER-UHFFFAOYSA-N
XLogP3.11
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]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

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
2-(4-chloro-3-methylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2594661
2-(2-acetylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7859296
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
2-(4-methoxyphenoxy)-N-(2-methylsulfanylphenyl)acetamide
CID 7688925
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797362
methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate (CID 7965502) is methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2SCC#N)cc1.
What is the InChIKey of methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The InChIKey is RMYFIHWBUPYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-18(22)13-6-8-14(9-7-13)24-12-17(21)20-15-4-2-3-5-16(15)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7965502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).