propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate

C14H18N2O3S — CID 2215584

IUPACpropan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCOCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N
InChIInChI=1S/C14H18N2O3S/c1-9(2)19-13(17)8-20-14-12(6-15)11(7-18-4)5-10(3)16-14/h5,9H,7-8H2,1-4H3
InChIKeyRAUNGNDCWDNKRF-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.45
Rot. Bonds6

About propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate

propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 2215584) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
PubChem CID2215584
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namepropan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCOCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N
InChIInChI=1S/C14H18N2O3S/c1-9(2)19-13(17)8-20-14-12(6-15)11(7-18-4)5-10(3)16-14/h5,9H,7-8H2,1-4H3
InChIKeyRAUNGNDCWDNKRF-UHFFFAOYSA-N
XLogP2.45
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate (CID 2215584) is propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate is COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N.
What is the InChIKey of propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is RAUNGNDCWDNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)19-13(17)8-20-14-12(6-15)11(7-18-4)5-10(3)16-14/h5,9H,7-8H2,1-4H3.
What are the key properties of propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 294.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 2215584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).