[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate

C18H16N2O4S — CID 7485676

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C18H16N2O4S/c1-23-15-8-4-2-6-13(15)18(22)24-12-17(21)20-14-7-3-5-9-16(14)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyPQOWLPFQUKURNQ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7485676) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
PubChem CID7485676
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C18H16N2O4S/c1-23-15-8-4-2-6-13(15)18(22)24-12-17(21)20-14-7-3-5-9-16(14)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyPQOWLPFQUKURNQ-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

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Related Compounds

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
2-(2-acetylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7859296
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 22830608
[2-(2-methoxyanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7554634
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 30059250
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate (CID 7485676) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is PQOWLPFQUKURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-15-8-4-2-6-13(15)18(22)24-12-17(21)20-14-7-3-5-9-16(14)25-11-10-19/h2-9H,11-12H2,1H3,(H,20,21).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate 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 [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 7485676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).