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

C11H10N4O2S — CID 753629

IUPACethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIInChI=1S/C11H10N4O2S/c1-2-17-9(16)6-18-11-8(5-13)3-7(4-12)10(14)15-11/h3H,2,6H2,1H3,(H2,14,15)
InChIKeyXAWLFKGEPVBUIF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.06
Rot. Bonds4

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

ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate (PubChem CID 753629) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
PubChem CID753629
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Nameethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIInChI=1S/C11H10N4O2S/c1-2-17-9(16)6-18-11-8(5-13)3-7(4-12)10(14)15-11/h3H,2,6H2,1H3,(H2,14,15)
InChIKeyXAWLFKGEPVBUIF-UHFFFAOYSA-N
XLogP1.06
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate (CID 753629) is ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)c(C#N)cc1C#N.
What is the InChIKey of ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The InChIKey is XAWLFKGEPVBUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-2-17-9(16)6-18-11-8(5-13)3-7(4-12)10(14)15-11/h3H,2,6H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate has a molecular weight of 262.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 753629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).