[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate

C19H18N2O3S — CID 8536179

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1
InChIInChI=1S/C19H18N2O3S/c1-13-9-14(2)11-15(10-13)19(23)24-12-18(22)21-16-5-3-4-6-17(16)25-8-7-20/h3-6,9-11H,8,12H2,1-2H3,(H,21,22)
InChIKeyHWOPATHOPANNRZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.71
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 8536179) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID8536179
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1
InChIInChI=1S/C19H18N2O3S/c1-13-9-14(2)11-15(10-13)19(23)24-12-18(22)21-16-5-3-4-6-17(16)25-8-7-20/h3-6,9-11H,8,12H2,1-2H3,(H,21,22)
InChIKeyHWOPATHOPANNRZ-UHFFFAOYSA-N
XLogP3.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[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-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728238
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463249

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 8536179) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is HWOPATHOPANNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-9-14(2)11-15(10-13)19(23)24-12-18(22)21-16-5-3-4-6-17(16)25-8-7-20/h3-6,9-11H,8,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).