benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate

C22H16N4O2S — CID 1076770

IUPACbenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26)
InChIKeyWRSAERQFZMYQDN-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.91
Rot. Bonds6

About benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate

benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 1076770) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
PubChem CID1076770
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Namebenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26)
InChIKeyWRSAERQFZMYQDN-UHFFFAOYSA-N
XLogP3.91
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate (CID 1076770) is benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate is N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is WRSAERQFZMYQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26).
What are the key properties of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 400.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 1076770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).