2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C17H19N3O4S — CID 56666335

IUPAC2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O4S/c1-22-14-8-12(9-15(23-2)17(14)24-3)10-19-20-16(21)11-25-13-4-6-18-7-5-13/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+
InChIKeyWXLLWGHDZLNQPE-VXLYETTFSA-N
MW361.42 g/mol
LogP2.35
Rot. Bonds8

About 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 56666335) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID56666335
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O4S/c1-22-14-8-12(9-15(23-2)17(14)24-3)10-19-20-16(21)11-25-13-4-6-18-7-5-13/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+
InChIKeyWXLLWGHDZLNQPE-VXLYETTFSA-N
XLogP2.35
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 56666335) is 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2ccncc2)cc(OC)c1OC.
What is the InChIKey of 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is WXLLWGHDZLNQPE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-22-14-8-12(9-15(23-2)17(14)24-3)10-19-20-16(21)11-25-13-4-6-18-7-5-13/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+.
What are the key properties of 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 361.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 56666335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).