2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C18H19N3O3S — CID 999185

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc(OC)cc2)c1C#N
InChIInChI=1S/C18H19N3O3S/c1-12-8-13(10-23-2)16(9-19)18(20-12)25-11-17(22)21-14-4-6-15(24-3)7-5-14/h4-8H,10-11H2,1-3H3,(H,21,22)
InChIKeyVGLCEKRUEGIJGX-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.15
Rot. Bonds7

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 999185) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID999185
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc(OC)cc2)c1C#N
InChIInChI=1S/C18H19N3O3S/c1-12-8-13(10-23-2)16(9-19)18(20-12)25-11-17(22)21-14-4-6-15(24-3)7-5-14/h4-8H,10-11H2,1-3H3,(H,21,22)
InChIKeyVGLCEKRUEGIJGX-UHFFFAOYSA-N
XLogP3.15
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 999185) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COCc1cc(C)nc(SCC(=O)Nc2ccc(OC)cc2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VGLCEKRUEGIJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-8-13(10-23-2)16(9-19)18(20-12)25-11-17(22)21-14-4-6-15(24-3)7-5-14/h4-8H,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 357.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 999185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).