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

C19H21N3O3S — CID 20846832

IUPACN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13+
InChIKeyNNIJETMDBTWCID-FYJGNVAPSA-N
MW371.46 g/mol
LogP3.29
Rot. Bonds9

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

N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (PubChem CID 20846832) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
PubChem CID20846832
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13+
InChIKeyNNIJETMDBTWCID-FYJGNVAPSA-N
XLogP3.29
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.29
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-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The IUPAC name of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (CID 20846832) is N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The InChIKey is NNIJETMDBTWCID-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13+.
What are the key properties of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide has a molecular weight of 371.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is sourced from PubChem (CID 20846832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).