[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

C24H20N2O3S — CID 7704149

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O3S/c25-14-15-30-22-9-5-4-8-21(22)26-23(27)17-29-24(28)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-13H,15-17H2,(H,26,27)
InChIKeyVGVNYWRHWWSJMT-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.69
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 7704149) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID7704149
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O3S/c25-14-15-30-22-9-5-4-8-21(22)26-23(27)17-29-24(28)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-13H,15-17H2,(H,26,27)
InChIKeyVGVNYWRHWWSJMT-UHFFFAOYSA-N
XLogP4.69
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(4-fluorophenyl)acetate
CID 7759345

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 7704149) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate is N#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is VGVNYWRHWWSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c25-14-15-30-22-9-5-4-8-21(22)26-23(27)17-29-24(28)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-13H,15-17H2,(H,26,27).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 416.50 g/mol, XLogP of 4.69, 8 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] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7704149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).