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

C12H12N4O2S — CID 2213745

IUPACpropan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIInChI=1S/C12H12N4O2S/c1-7(2)18-10(17)6-19-12-9(5-14)3-8(4-13)11(15)16-12/h3,7H,6H2,1-2H3,(H2,15,16)
InChIKeyQBZDZZSBABMFIJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.45
Rot. Bonds4

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

propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate (PubChem CID 2213745) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
PubChem CID2213745
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Namepropan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIInChI=1S/C12H12N4O2S/c1-7(2)18-10(17)6-19-12-9(5-14)3-8(4-13)11(15)16-12/h3,7H,6H2,1-2H3,(H2,15,16)
InChIKeyQBZDZZSBABMFIJ-UHFFFAOYSA-N
XLogP1.45
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate (CID 2213745) is propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N.
What is the InChIKey of propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
The InChIKey is QBZDZZSBABMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7(2)18-10(17)6-19-12-9(5-14)3-8(4-13)11(15)16-12/h3,7H,6H2,1-2H3,(H2,15,16).
What are the key properties of propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate?
propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate has a molecular weight of 276.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 2213745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).