2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide

C17H17N3O3S — CID 2745237

IUPAC2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H17N3O3S/c1-22-17(23-2)14-9-8-12(10-18)16(20-14)24-11-15(21)19-13-6-4-3-5-7-13/h3-9,17H,11H2,1-2H3,(H,19,21)
InChIKeySUUZZKHSPMUHJN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.98
Rot. Bonds7

About 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide

2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (PubChem CID 2745237) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
PubChem CID2745237
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H17N3O3S/c1-22-17(23-2)14-9-8-12(10-18)16(20-14)24-11-15(21)19-13-6-4-3-5-7-13/h3-9,17H,11H2,1-2H3,(H,19,21)
InChIKeySUUZZKHSPMUHJN-UHFFFAOYSA-N
XLogP2.98
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (CID 2745237) is 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is COC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The InChIKey is SUUZZKHSPMUHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-17(23-2)14-9-8-12(10-18)16(20-14)24-11-15(21)19-13-6-4-3-5-7-13/h3-9,17H,11H2,1-2H3,(H,19,21).
What are the key properties of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide has a molecular weight of 343.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2745237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).