[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate

C17H14N2O3S — CID 2616663

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-10-13-6-8-14(9-7-13)19-16(20)11-22-17(21)12-23-15-4-2-1-3-5-15/h1-9H,11-12H2,(H,19,20)
InChIKeyHHMVDCMYIYJNKS-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.83
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 2616663) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID2616663
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-10-13-6-8-14(9-7-13)19-16(20)11-22-17(21)12-23-15-4-2-1-3-5-15/h1-9H,11-12H2,(H,19,20)
InChIKeyHHMVDCMYIYJNKS-UHFFFAOYSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate (CID 2616663) is [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate is N#Cc1ccc(NC(=O)COC(=O)CSc2ccccc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is HHMVDCMYIYJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-10-13-6-8-14(9-7-13)19-16(20)11-22-17(21)12-23-15-4-2-1-3-5-15/h1-9H,11-12H2,(H,19,20).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 326.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 2616663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).