N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

C20H23N3O3S — CID 20846830

IUPACN-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC
InChIInChI=1S/C20H23N3O3S/c1-4-12-26-17-10-9-16(13-18(17)25-5-2)14-22-23-20(24)15(3)27-19-8-6-7-11-21-19/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,23,24)/b22-14+
InChIKeyGXXQAIUJPRNMBM-HYARGMPZSA-N
MW385.49 g/mol
LogP3.68
Rot. Bonds10

About N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (PubChem CID 20846830) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
PubChem CID20846830
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC
InChIInChI=1S/C20H23N3O3S/c1-4-12-26-17-10-9-16(13-18(17)25-5-2)14-22-23-20(24)15(3)27-19-8-6-7-11-21-19/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,23,24)/b22-14+
InChIKeyGXXQAIUJPRNMBM-HYARGMPZSA-N
XLogP3.68
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (CID 20846830) is N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The InChIKey is GXXQAIUJPRNMBM-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-12-26-17-10-9-16(13-18(17)25-5-2)14-22-23-20(24)15(3)27-19-8-6-7-11-21-19/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,23,24)/b22-14+.
What are the key properties of N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide has a molecular weight of 385.49 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is sourced from PubChem (CID 20846830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).