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

C14H16N2O3S — CID 2312770

IUPACpropan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C
InChIInChI=1S/C14H16N2O3S/c1-8(2)19-13(18)7-20-14-11(6-15)5-12(10(4)17)9(3)16-14/h5,8H,7H2,1-4H3
InChIKeyRJJSVZQAAWOENW-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.51
Rot. Bonds5

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

propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 2312770) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID2312770
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namepropan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C
InChIInChI=1S/C14H16N2O3S/c1-8(2)19-13(18)7-20-14-11(6-15)5-12(10(4)17)9(3)16-14/h5,8H,7H2,1-4H3
InChIKeyRJJSVZQAAWOENW-UHFFFAOYSA-N
XLogP2.51
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
5-Acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile
CID 657971
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
Ethyl {[3-(aminocarbonyl)-5-ethyl-4,6-dimethyl-2-pyridinyl]thio}acetate
CID 969569
Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
Ethyl {[5-acetyl-3-(aminocarbonyl)-6-methyl-2-pyridinyl]thio}acetate
CID 975054

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 2312770) is propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is CC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C.
What is the InChIKey of propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is RJJSVZQAAWOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8(2)19-13(18)7-20-14-11(6-15)5-12(10(4)17)9(3)16-14/h5,8H,7H2,1-4H3.
What are the key properties of propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 2312770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).