methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

C12H12N2O3S — CID 660422

IUPACmethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C12H12N2O3S/c1-7-10(8(2)15)4-9(5-13)12(14-7)18-6-11(16)17-3/h4H,6H2,1-3H3
InChIKeyYOKVUUVRULZTDK-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 660422) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID660422
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C12H12N2O3S/c1-7-10(8(2)15)4-9(5-13)12(14-7)18-6-11(16)17-3/h4H,6H2,1-3H3
InChIKeyYOKVUUVRULZTDK-UHFFFAOYSA-N
XLogP1.73
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 660422) is methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is COC(=O)CSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is YOKVUUVRULZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-10(8(2)15)4-9(5-13)12(14-7)18-6-11(16)17-3/h4H,6H2,1-3H3.
What are the key properties of methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 264.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 660422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).