methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate

C13H14N4O2S — CID 658599

IUPACmethyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N
InChIInChI=1S/C13H14N4O2S/c1-7(2)11-8(4-14)12(16)17-13(9(11)5-15)20-6-10(18)19-3/h7H,6H2,1-3H3,(H2,16,17)
InChIKeyQBURPPHOISFFDC-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate

methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate (PubChem CID 658599) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate
PubChem CID658599
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N
InChIInChI=1S/C13H14N4O2S/c1-7(2)11-8(4-14)12(16)17-13(9(11)5-15)20-6-10(18)19-3/h7H,6H2,1-3H3,(H2,16,17)
InChIKeyQBURPPHOISFFDC-UHFFFAOYSA-N
XLogP1.80
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate (CID 658599) is methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate is COC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N.
What is the InChIKey of methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is QBURPPHOISFFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7(2)11-8(4-14)12(16)17-13(9(11)5-15)20-6-10(18)19-3/h7H,6H2,1-3H3,(H2,16,17).
What are the key properties of methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate?
methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 290.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 658599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).