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

C18H16N4O2S — CID 1067782

IUPACbenzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCc1c(C#N)c(N)nc(SCC(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-2-13-14(8-19)17(21)22-18(15(13)9-20)25-11-16(23)24-10-12-6-4-3-5-7-12/h3-7H,2,10-11H2,1H3,(H2,21,22)
InChIKeyQXKSXRIFPZHVRS-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.81
Rot. Bonds6

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

benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 1067782) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID1067782
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Namebenzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCc1c(C#N)c(N)nc(SCC(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-2-13-14(8-19)17(21)22-18(15(13)9-20)25-11-16(23)24-10-12-6-4-3-5-7-12/h3-7H,2,10-11H2,1H3,(H2,21,22)
InChIKeyQXKSXRIFPZHVRS-UHFFFAOYSA-N
XLogP2.81
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.81
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-ethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate (CID 1067782) is benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate is CCc1c(C#N)c(N)nc(SCC(=O)OCc2ccccc2)c1C#N.
What is the InChIKey of benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is QXKSXRIFPZHVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-2-13-14(8-19)17(21)22-18(15(13)9-20)25-11-16(23)24-10-12-6-4-3-5-7-12/h3-7H,2,10-11H2,1H3,(H2,21,22).
What are the key properties of benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate?
benzyl 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 352.42 g/mol, XLogP of 2.81, 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-ethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 1067782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).