N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

C16H17N3O3S — CID 6867617

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C16H17N3O3S/c1-21-13-7-6-12(9-14(13)22-2)10-18-19-15(20)11-23-16-5-3-4-8-17-16/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+
InChIKeyCUMZDXYMOFKZCJ-VCHYOVAHSA-N
MW331.40 g/mol
LogP2.34
Rot. Bonds7

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6867617) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6867617
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C16H17N3O3S/c1-21-13-7-6-12(9-14(13)22-2)10-18-19-15(20)11-23-16-5-3-4-8-17-16/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+
InChIKeyCUMZDXYMOFKZCJ-VCHYOVAHSA-N
XLogP2.34
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Verazide
CID 9574235
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884666
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884719
3-(3,4-Dimethoxyphenyl)-6-(pyridin-2-ylmethylsulfanyl)pyridazine
CID 3227972
N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341255
N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide
CID 2646355
3-(3,4-Dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 3227970
2-(3,4-dimethoxyphenyl)-N'-[(E)-pyridin-3-ylmethylidene]acetohydrazide
CID 25252625
N1-(3,4-dimethoxyphenethyl)-2-phenyl-2-(2-pyridylthio)acetamide
CID 433517
N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl]-2-pyridylacetamide, chloride
CID 16237855
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 24988481
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
CID 1505716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 6867617) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is COc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is CUMZDXYMOFKZCJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-21-13-7-6-12(9-14(13)22-2)10-18-19-15(20)11-23-16-5-3-4-8-17-16/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 331.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6867617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).